 Entering Gaussian System, Link 0=g09
 Input=ala_SS_Trans_Neu_CuCl_2.com
 Output=ala_SS_Trans_Neu_CuCl_2.log
 Initial command:
 /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe "/gpfs/scratch/acf6/Gau-30268.inp" -scrdir="/gpfs/scratch/acf6/"
 Entering Link 1 = /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe PID=     30269.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
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 Rights clause in FAR 52.227-19.
  
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 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                26-Jul-2021 
 ******************************************
 %nproc=16
 Will use up to   16 processors via shared memory.
 %mem=32GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-31++G(d,p) Int=(Grid=UltraFine) CPHF=(Grid=Fine) SCRF=P
 CM Opt=(modredundant,CalcAll)
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Mon Jul 26 15:20:58 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l101.exe)
 --------------------------------------
 Ala_SS_Trans_Neu_CuCl_2 from RR config
 --------------------------------------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                     1.91416  -1.00379   0.8868 
 C                     2.58285  -0.42682  -0.3419 
 C                     3.57388  -1.37434  -1.00174 
 H                     4.02584  -0.88228  -1.85627 
 H                     3.08168  -2.28095  -1.34223 
 H                     4.35926  -1.64713  -0.3073 
 N                     1.52946   0.04126  -1.25745 
 H                     2.06441  -1.51644  -0.47161 
 H                     1.24025  -0.71496  -1.86513 
 H                     1.90614   0.76053  -1.85811 
 O                     2.71983  -1.69542   1.65213 
 H                     2.25514  -1.99415   2.44082 
 O                     0.74769  -0.8078    1.15914 
 H                    -3.18126  -0.42691   2.53315 
 C                    -2.82194  -0.97711   1.67006 
 O                    -1.28609  -0.67911  -1.27302 
 H                    -2.25974   1.90726   0.21058 
 H                    -1.82065  -1.34272   1.87636 
 H                    -3.48059  -1.82165   1.50526 
 C                    -2.38951  -0.82429  -0.77059 
 H                    -1.74781   1.26821   1.59813 
 N                    -1.88444   1.06205   0.61868 
 C                    -2.82597  -0.05683   0.45099 
 H                    -2.92233  -2.16008  -1.9758 
 O                    -3.26761  -1.67047  -1.22095 
 H                    -2.06528  -0.99244   0.73075 
 Cu                   -0.10518   0.71682  -0.28689 
 Cl                    0.78185   2.75661   0.21399 
 
 The following ModRedundant input section has been read:
 
 NAtoms=     28 NQM=       28 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12           1           1           1          14           1           1           1
 AtmWgt=  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250  14.0030740   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           1           1           1           2           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.4037610   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   7.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=          16           1          16           1          12          16           1           1           1          12
 AtmWgt=  15.9949146   1.0078250  15.9949146   1.0078250  12.0000000  15.9949146   1.0078250   1.0078250   1.0078250  12.0000000
 NucSpn=           0           1           0           1           0           0           1           1           1           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   2.7928460   0.0000000   2.7928460   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.0000000
 AtZNuc=   8.0000000   1.0000000   8.0000000   1.0000000   6.0000000   8.0000000   1.0000000   1.0000000   1.0000000   6.0000000

  Atom        21          22          23          24          25          26          27          28
 IAtWgt=           1          14          12           1          16           1          63          35
 AtmWgt=   1.0078250  14.0030740  12.0000000   1.0078250  15.9949146   1.0078250  62.9295992  34.9688527
 NucSpn=           1           2           0           1           0           1           3           3
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000 -22.0000000  -8.1650000
 NMagM=    2.7928460   0.4037610   0.0000000   2.7928460   0.0000000   2.7928460   2.2233000   0.8218740
 AtZNuc=   1.0000000   7.0000000   6.0000000   1.0000000   8.0000000   1.0000000  29.0000000  17.0000000
 Leave Link  101 at Mon Jul 26 15:20:59 2021, MaxMem=  4294967296 cpu:         6.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5132         calculate D2E/DX2 analytically  !
 ! R2    R(1,11)                 1.3089         calculate D2E/DX2 analytically  !
 ! R3    R(1,13)                 1.2138         calculate D2E/DX2 analytically  !
 ! R4    R(2,3)                  1.5216         calculate D2E/DX2 analytically  !
 ! R5    R(2,7)                  1.4721         calculate D2E/DX2 analytically  !
 ! R6    R(2,8)                  1.2136         calculate D2E/DX2 analytically  !
 ! R7    R(3,4)                  1.0847         calculate D2E/DX2 analytically  !
 ! R8    R(3,5)                  1.0863         calculate D2E/DX2 analytically  !
 ! R9    R(3,6)                  1.0833         calculate D2E/DX2 analytically  !
 ! R10   R(7,9)                  1.0123         calculate D2E/DX2 analytically  !
 ! R11   R(7,10)                 1.01           calculate D2E/DX2 analytically  !
 ! R12   R(7,27)                 2.0175         calculate D2E/DX2 analytically  !
 ! R13   R(11,12)                0.9629         calculate D2E/DX2 analytically  !
 ! R14   R(14,15)                1.0848         calculate D2E/DX2 analytically  !
 ! R15   R(15,18)                1.0857         calculate D2E/DX2 analytically  !
 ! R16   R(15,19)                1.0836         calculate D2E/DX2 analytically  !
 ! R17   R(15,23)                1.5274         calculate D2E/DX2 analytically  !
 ! R18   R(15,26)                1.2063         calculate D2E/DX2 analytically  !
 ! R19   R(16,20)                1.2211         calculate D2E/DX2 analytically  !
 ! R20   R(16,27)                2.0774         calculate D2E/DX2 analytically  !
 ! R21   R(17,22)                1.0108         calculate D2E/DX2 analytically  !
 ! R22   R(20,23)                1.5072         calculate D2E/DX2 analytically  !
 ! R23   R(20,25)                1.3            calculate D2E/DX2 analytically  !
 ! R24   R(21,22)                1.0102         calculate D2E/DX2 analytically  !
 ! R25   R(22,23)                1.4719         calculate D2E/DX2 analytically  !
 ! R26   R(22,27)                2.0261         calculate D2E/DX2 analytically  !
 ! R27   R(23,26)                1.2379         calculate D2E/DX2 analytically  !
 ! R28   R(24,25)                0.9637         calculate D2E/DX2 analytically  !
 ! R29   R(27,28)                2.28           calculate D2E/DX2 analytically  !
 ! A1    A(2,1,11)             113.8445         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,13)             123.0459         calculate D2E/DX2 analytically  !
 ! A3    A(11,1,13)            123.0711         calculate D2E/DX2 analytically  !
 ! A4    A(1,2,3)              113.7343         calculate D2E/DX2 analytically  !
 ! A5    A(1,2,7)              108.0616         calculate D2E/DX2 analytically  !
 ! A6    A(1,2,8)               63.6197         calculate D2E/DX2 analytically  !
 ! A7    A(3,2,7)              113.2263         calculate D2E/DX2 analytically  !
 ! A8    A(3,2,8)               70.9009         calculate D2E/DX2 analytically  !
 ! A9    A(7,2,8)               85.0277         calculate D2E/DX2 analytically  !
 ! A10   A(2,3,4)              109.3            calculate D2E/DX2 analytically  !
 ! A11   A(2,3,5)              111.1313         calculate D2E/DX2 analytically  !
 ! A12   A(2,3,6)              110.5495         calculate D2E/DX2 analytically  !
 ! A13   A(4,3,5)              108.6898         calculate D2E/DX2 analytically  !
 ! A14   A(4,3,6)              108.4918         calculate D2E/DX2 analytically  !
 ! A15   A(5,3,6)              108.6178         calculate D2E/DX2 analytically  !
 ! A16   A(2,7,9)              109.8922         calculate D2E/DX2 analytically  !
 ! A17   A(2,7,10)             109.2361         calculate D2E/DX2 analytically  !
 ! A18   A(2,7,27)             112.7716         calculate D2E/DX2 analytically  !
 ! A19   A(9,7,10)             106.3527         calculate D2E/DX2 analytically  !
 ! A20   A(9,7,27)             107.905          calculate D2E/DX2 analytically  !
 ! A21   A(10,7,27)            110.4763         calculate D2E/DX2 analytically  !
 ! A22   A(1,11,12)            110.2308         calculate D2E/DX2 analytically  !
 ! A23   A(14,15,18)           108.9711         calculate D2E/DX2 analytically  !
 ! A24   A(14,15,19)           108.3586         calculate D2E/DX2 analytically  !
 ! A25   A(14,15,23)           109.1806         calculate D2E/DX2 analytically  !
 ! A26   A(14,15,26)           146.4887         calculate D2E/DX2 analytically  !
 ! A27   A(18,15,19)           109.087          calculate D2E/DX2 analytically  !
 ! A28   A(18,15,23)           110.9142         calculate D2E/DX2 analytically  !
 ! A29   A(18,15,26)            64.2268         calculate D2E/DX2 analytically  !
 ! A30   A(19,15,23)           110.2787         calculate D2E/DX2 analytically  !
 ! A31   A(19,15,26)           104.6517         calculate D2E/DX2 analytically  !
 ! A32   A(20,16,27)           113.4689         calculate D2E/DX2 analytically  !
 ! A33   A(16,20,23)           122.3178         calculate D2E/DX2 analytically  !
 ! A34   A(16,20,25)           123.0407         calculate D2E/DX2 analytically  !
 ! A35   A(23,20,25)           114.6214         calculate D2E/DX2 analytically  !
 ! A36   A(17,22,21)           105.7247         calculate D2E/DX2 analytically  !
 ! A37   A(17,22,23)           110.617          calculate D2E/DX2 analytically  !
 ! A38   A(17,22,27)           106.7428         calculate D2E/DX2 analytically  !
 ! A39   A(21,22,23)           110.6164         calculate D2E/DX2 analytically  !
 ! A40   A(21,22,27)           110.4477         calculate D2E/DX2 analytically  !
 ! A41   A(23,22,27)           112.4141         calculate D2E/DX2 analytically  !
 ! A42   A(15,23,20)           109.8347         calculate D2E/DX2 analytically  !
 ! A43   A(15,23,22)           111.431          calculate D2E/DX2 analytically  !
 ! A44   A(20,23,22)           107.1074         calculate D2E/DX2 analytically  !
 ! A45   A(20,23,26)            67.6887         calculate D2E/DX2 analytically  !
 ! A46   A(22,23,26)            98.9582         calculate D2E/DX2 analytically  !
 ! A47   A(20,25,24)           111.1031         calculate D2E/DX2 analytically  !
 ! A48   A(7,27,16)             90.4133         calculate D2E/DX2 analytically  !
 ! A49   A(7,27,28)             95.1656         calculate D2E/DX2 analytically  !
 ! A50   A(16,27,22)            80.0645         calculate D2E/DX2 analytically  !
 ! A51   A(16,27,28)           157.9105         calculate D2E/DX2 analytically  !
 ! A52   A(22,27,28)            95.2224         calculate D2E/DX2 analytically  !
 ! A53   L(7,27,22,16,-1)      170.4777         calculate D2E/DX2 analytically  !
 ! A54   L(7,27,22,16,-2)      175.8084         calculate D2E/DX2 analytically  !
 ! D1    D(11,1,2,3)            40.2445         calculate D2E/DX2 analytically  !
 ! D2    D(11,1,2,7)           166.865          calculate D2E/DX2 analytically  !
 ! D3    D(11,1,2,8)            92.1432         calculate D2E/DX2 analytically  !
 ! D4    D(13,1,2,3)          -141.9531         calculate D2E/DX2 analytically  !
 ! D5    D(13,1,2,7)           -15.3326         calculate D2E/DX2 analytically  !
 ! D6    D(13,1,2,8)           -90.0544         calculate D2E/DX2 analytically  !
 ! D7    D(2,1,11,12)          176.7401         calculate D2E/DX2 analytically  !
 ! D8    D(13,1,11,12)          -1.0617         calculate D2E/DX2 analytically  !
 ! D9    D(1,2,3,4)           -178.6653         calculate D2E/DX2 analytically  !
 ! D10   D(1,2,3,5)             61.3777         calculate D2E/DX2 analytically  !
 ! D11   D(1,2,3,6)            -59.3137         calculate D2E/DX2 analytically  !
 ! D12   D(7,2,3,4)             57.4695         calculate D2E/DX2 analytically  !
 ! D13   D(7,2,3,5)            -62.4875         calculate D2E/DX2 analytically  !
 ! D14   D(7,2,3,6)            176.8211         calculate D2E/DX2 analytically  !
 ! D15   D(8,2,3,4)            133.0861         calculate D2E/DX2 analytically  !
 ! D16   D(8,2,3,5)             13.1291         calculate D2E/DX2 analytically  !
 ! D17   D(8,2,3,6)           -107.5623         calculate D2E/DX2 analytically  !
 ! D18   D(1,2,7,9)            -88.1317         calculate D2E/DX2 analytically  !
 ! D19   D(1,2,7,10)           155.5485         calculate D2E/DX2 analytically  !
 ! D20   D(1,2,7,27)            32.2978         calculate D2E/DX2 analytically  !
 ! D21   D(3,2,7,9)             38.7841         calculate D2E/DX2 analytically  !
 ! D22   D(3,2,7,10)           -77.5356         calculate D2E/DX2 analytically  !
 ! D23   D(3,2,7,27)           159.2137         calculate D2E/DX2 analytically  !
 ! D24   D(8,2,7,9)            -27.9661         calculate D2E/DX2 analytically  !
 ! D25   D(8,2,7,10)          -144.2858         calculate D2E/DX2 analytically  !
 ! D26   D(8,2,7,27)            92.4635         calculate D2E/DX2 analytically  !
 ! D27   D(2,7,27,16)         -121.7771         calculate D2E/DX2 analytically  !
 ! D28   D(2,7,27,28)           79.6234         calculate D2E/DX2 analytically  !
 ! D29   D(9,7,27,16)           -0.2151         calculate D2E/DX2 analytically  !
 ! D30   D(9,7,27,28)         -158.8146         calculate D2E/DX2 analytically  !
 ! D31   D(10,7,27,16)         115.6644         calculate D2E/DX2 analytically  !
 ! D32   D(10,7,27,28)         -42.9351         calculate D2E/DX2 analytically  !
 ! D33   D(14,15,23,20)       -177.3998         calculate D2E/DX2 analytically  !
 ! D34   D(14,15,23,22)         64.0761         calculate D2E/DX2 analytically  !
 ! D35   D(18,15,23,20)         62.5071         calculate D2E/DX2 analytically  !
 ! D36   D(18,15,23,22)        -56.017          calculate D2E/DX2 analytically  !
 ! D37   D(19,15,23,20)        -58.4502         calculate D2E/DX2 analytically  !
 ! D38   D(19,15,23,22)       -176.9743         calculate D2E/DX2 analytically  !
 ! D39   D(27,16,20,23)         -0.2537         calculate D2E/DX2 analytically  !
 ! D40   D(27,16,20,25)       -178.5368         calculate D2E/DX2 analytically  !
 ! D41   D(20,16,27,7)         165.3426         calculate D2E/DX2 analytically  !
 ! D42   D(20,16,27,22)        -10.4658         calculate D2E/DX2 analytically  !
 ! D43   D(20,16,27,28)        -89.7534         calculate D2E/DX2 analytically  !
 ! D44   D(16,20,23,15)       -105.7844         calculate D2E/DX2 analytically  !
 ! D45   D(16,20,23,22)         15.3752         calculate D2E/DX2 analytically  !
 ! D46   D(16,20,23,26)        -77.4796         calculate D2E/DX2 analytically  !
 ! D47   D(25,20,23,15)         72.6324         calculate D2E/DX2 analytically  !
 ! D48   D(25,20,23,22)       -166.208          calculate D2E/DX2 analytically  !
 ! D49   D(25,20,23,26)        100.9372         calculate D2E/DX2 analytically  !
 ! D50   D(16,20,25,24)          0.9634         calculate D2E/DX2 analytically  !
 ! D51   D(23,20,25,24)       -177.4405         calculate D2E/DX2 analytically  !
 ! D52   D(17,22,23,15)       -143.2765         calculate D2E/DX2 analytically  !
 ! D53   D(17,22,23,20)         96.5782         calculate D2E/DX2 analytically  !
 ! D54   D(17,22,23,26)        165.8704         calculate D2E/DX2 analytically  !
 ! D55   D(21,22,23,15)        -26.4747         calculate D2E/DX2 analytically  !
 ! D56   D(21,22,23,20)       -146.6201         calculate D2E/DX2 analytically  !
 ! D57   D(21,22,23,26)        -77.3278         calculate D2E/DX2 analytically  !
 ! D58   D(27,22,23,15)         97.5069         calculate D2E/DX2 analytically  !
 ! D59   D(27,22,23,20)        -22.6385         calculate D2E/DX2 analytically  !
 ! D60   D(27,22,23,26)         46.6538         calculate D2E/DX2 analytically  !
 ! D61   D(17,22,27,16)       -102.7931         calculate D2E/DX2 analytically  !
 ! D62   D(17,22,27,28)         55.4271         calculate D2E/DX2 analytically  !
 ! D63   D(21,22,27,16)        142.7376         calculate D2E/DX2 analytically  !
 ! D64   D(21,22,27,28)        -59.0422         calculate D2E/DX2 analytically  !
 ! D65   D(23,22,27,16)         18.6624         calculate D2E/DX2 analytically  !
 ! D66   D(23,22,27,28)        176.8826         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    159 maximum allowed number of steps=    168.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 15:20:59 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.914160   -1.003790    0.886800
      2          6           0        2.582850   -0.426820   -0.341900
      3          6           0        3.573880   -1.374340   -1.001740
      4          1           0        4.025840   -0.882280   -1.856270
      5          1           0        3.081680   -2.280950   -1.342230
      6          1           0        4.359260   -1.647130   -0.307300
      7          7           0        1.529460    0.041260   -1.257450
      8          1           0        2.064410   -1.516440   -0.471610
      9          1           0        1.240250   -0.714960   -1.865130
     10          1           0        1.906140    0.760530   -1.858110
     11          8           0        2.719830   -1.695420    1.652130
     12          1           0        2.255140   -1.994150    2.440820
     13          8           0        0.747690   -0.807800    1.159140
     14          1           0       -3.181260   -0.426910    2.533150
     15          6           0       -2.821940   -0.977110    1.670060
     16          8           0       -1.286090   -0.679110   -1.273020
     17          1           0       -2.259740    1.907260    0.210580
     18          1           0       -1.820650   -1.342720    1.876360
     19          1           0       -3.480590   -1.821650    1.505260
     20          6           0       -2.389510   -0.824290   -0.770590
     21          1           0       -1.747810    1.268210    1.598130
     22          7           0       -1.884440    1.062050    0.618680
     23          6           0       -2.825970   -0.056830    0.450990
     24          1           0       -2.922330   -2.160080   -1.975800
     25          8           0       -3.267610   -1.670470   -1.220950
     26          1           0       -2.065280   -0.992440    0.730750
     27         29           0       -0.105180    0.716820   -0.286890
     28         17           0        0.781850    2.756610    0.213990
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.513190   0.000000
     3  C    2.541370   1.521619   0.000000
     4  H    3.463869   2.140790   1.084718   0.000000
     5  H    2.821846   2.165015   1.086341   1.764073   0.000000
     6  H    2.796118   2.155455   1.083274   1.759395   1.762106
     7  N    2.416181   1.472060   2.499793   2.728264   2.794501
     8  H    1.459679   1.213621   1.606154   2.483274   1.541847
     9  H    2.847928   2.050812   2.574112   2.790625   2.473179
    10  H    3.263039   2.041232   2.841196   2.681782   3.301307
    11  O    1.308887   2.367333   2.806336   3.830891   3.072454
    12  H    1.874049   3.210521   3.738243   4.778767   3.882897
    13  O    1.213768   2.401266   3.602460   4.454718   3.724853
    14  H    5.385774   6.441341   7.682772   8.450838   7.594765
    15  C    4.800505   5.793320   6.942825   7.702992   6.754748
    16  O    3.874512   3.987397   4.916935   5.347715   4.652751
    17  H    5.133510   5.404058   6.802186   7.180663   6.962980
    18  H    3.878519   5.015014   6.114361   6.951689   5.939060
    19  H    5.491331   6.490212   7.500045   8.278212   7.168162
    20  C    4.615272   5.006608   5.993163   6.506826   5.690567
    21  H    4.367837   5.038994   6.485582   7.063464   6.675794
    22  N    4.332314   4.805843   6.193143   6.696059   6.299458
    23  C    4.853400   5.479133   6.693604   7.276821   6.562216
    24  H    5.737867   5.998402   6.615658   7.065701   6.038556
    25  O    5.633632   6.045434   6.851404   7.363375   6.379724
    26  H    3.982515   4.803709   5.911641   6.618652   5.696376
    27  Cu   2.900997   2.921719   4.291788   4.699511   4.500716
    28  Cl   3.984395   3.699573   5.132074   5.296316   5.752221
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.429463   0.000000
     8  H    2.304434   1.824869   0.000000
     9  H    3.608878   1.012317   1.806518   0.000000
    10  H    3.770893   1.009965   2.670585   1.618805   0.000000
    11  O    2.555275   3.591475   2.229771   3.939743   4.360684
    12  H    3.478492   4.283306   2.957505   4.605164   5.117701
    13  O    3.987275   2.678054   2.212525   3.065525   3.592417
    14  H    8.149634   6.064546   6.142696   6.243204   6.824574
    15  C    7.478537   5.342478   5.362280   5.391445   6.149969
    16  O    5.808585   2.906286   3.545311   2.595048   3.550384
    17  H    7.530807   4.471589   5.557461   4.840923   4.790514
    18  H    6.561427   4.791597   4.542778   4.874622   5.679691
    19  H    8.048545   6.016943   5.894760   5.905135   6.855419
    20  C    6.814514   4.042838   4.517285   3.792773   4.706056
    21  H    7.030375   4.516663   5.154718   4.985543   5.055164
    22  N    6.868834   4.026983   4.840533   4.369298   4.538050
    23  C    7.398080   4.679547   5.186277   4.725642   5.328497
    24  H    7.487894   5.018003   5.248279   4.407686   5.644284
    25  O    7.681435   5.093450   5.386620   4.652824   5.751819
    26  H    6.540710   4.235992   4.332965   4.212139   5.054431
    27  Cu   5.051723   2.017527   3.119085   2.520122   2.552656
    28  Cl   5.697590   3.177606   4.513753   4.072428   3.089007
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.962917   0.000000
    13  O    2.218162   2.307062   0.000000
    14  H    6.099851   5.658552   4.179669   0.000000
    15  C    5.588158   5.234996   3.609981   1.084784   0.000000
    16  O    5.063278   5.297381   3.173047   4.259367   3.333071
    17  H    6.312962   6.370174   4.161244   3.419339   3.281119
    18  H    4.559675   4.165938   2.719727   1.766732   1.085731
    19  H    6.203444   5.814089   4.361885   1.758254   1.083617
    20  C    5.721346   5.766672   3.683226   3.420450   2.483369
    21  H    5.361513   5.232278   3.275676   2.408832   2.490058
    22  N    5.465433   5.458633   3.273613   2.750262   2.478403
    23  C    5.906235   5.790536   3.719742   2.144430   1.527437
    24  H    6.723969   6.807368   5.012540   4.837515   3.834292
    25  O    6.641133   6.634312   4.746753   3.955650   3.006212
    26  H    4.923454   4.753293   2.851387   2.194056   1.206264
    27  Cu   4.190392   4.512302   2.267787   4.327010   3.752311
    28  Cl   5.064048   5.449686   3.687749   5.587445   5.389630
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.136618   0.000000
    18  H    3.262626   3.678314   0.000000
    19  H    3.720224   4.131760   1.767057   0.000000
    20  C    1.221085   2.905323   2.756577   2.713794   0.000000
    21  H    3.499820   1.611134   2.626723   3.543781   3.225084
    22  N    2.639733   1.010829   2.714544   3.413128   2.396549
    23  C    2.393882   2.058170   2.166994   2.157453   1.507233
    24  H    2.316129   4.665034   4.089121   3.541746   1.876370
    25  O    2.216287   3.983118   3.434304   2.738693   1.299963
    26  H    2.172650   2.952398   1.222686   1.813989   1.545128
    27  Cu   2.077407   2.511325   3.444444   4.587922   2.797704
    28  Cl   4.276885   3.157955   5.132347   6.387193   4.883622
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.010194   0.000000
    23  C    2.057690   1.471901   0.000000
    24  H    5.089759   4.265051   3.212827   0.000000
    25  O    4.346590   3.572683   2.365220   0.963709   0.000000
    26  H    2.442063   2.065476   1.237853   3.069744   2.390493
    27  Cu   2.560384   2.026082   2.923303   4.366383   4.070944
    28  Cl   3.245051   3.185029   4.581264   6.533756   6.168972
                   26         27         28
    26  H    0.000000
    27  Cu   2.792696   0.000000
    28  Cl   4.735881   2.280010   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.910067   -0.973835    0.892498
      2          6           0        2.580487   -0.393064   -0.333465
      3          6           0        3.577516   -1.335981   -0.990856
      4          1           0        4.030313   -0.841331   -1.843445
      5          1           0        3.090112   -2.244263   -1.333781
      6          1           0        4.361687   -1.606225   -0.294058
      7          7           0        1.528254    0.071586   -1.252087
      8          1           0        2.066885   -1.484650   -0.465860
      9          1           0        1.244115   -0.685247   -1.861394
     10          1           0        1.904013    0.792911   -1.850856
     11          8           0        2.715984   -1.662897    1.659882
     12          1           0        2.249895   -1.964210    2.446761
     13          8           0        0.741919   -0.782800    1.161143
     14          1           0       -3.193067   -0.419008    2.522455
     15          6           0       -2.828671   -0.966975    1.660073
     16          8           0       -1.284297   -0.660127   -1.277632
     17          1           0       -2.273294    1.920954    0.205026
     18          1           0       -1.826601   -1.328727    1.869367
     19          1           0       -3.483355   -1.814018    1.492340
     20          6           0       -2.388780   -0.810212   -0.778993
     21          1           0       -1.763386    1.282725    1.593698
     22          7           0       -1.895937    1.076898    0.613618
     23          6           0       -2.832380   -0.045621    0.441814
     24          1           0       -2.912205   -2.147055   -1.987149
     25          8           0       -3.261958   -1.659523   -1.233013
     26          1           0       -2.068848   -0.978405    0.723264
     27         29           0       -0.112307    0.739668   -0.286353
     28         17           0        0.764813    2.782570    0.219276
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6624675      0.3810885      0.3189184
 Leave Link  202 at Mon Jul 26 15:20:59 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1589.9707906239 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2081
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.15D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     127
 GePol: Fraction of low-weight points (<1% of avg)   =       6.10%
 GePol: Cavity surface area                          =    284.812 Ang**2
 GePol: Cavity volume                                =    299.415 Ang**3
 Leave Link  301 at Mon Jul 26 15:20:59 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.58D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.28D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 15:21:01 2021, MaxMem=  4294967296 cpu:        17.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 15:21:01 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2747.72939907647    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Mon Jul 26 15:21:03 2021, MaxMem=  4294967296 cpu:        32.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    12991683.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.22D-15 for   2061.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.48D-15 for   2058     53.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.44D-15 for   2061.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.86D-10 for   1593   1572.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.33D-15 for     86.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.53D-15 for   2058     35.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for    611.
 Iteration    2 A^-1*A deviation from orthogonality  is 6.70D-16 for   2074    578.
 E= -2744.80026677746    
 DIIS: error= 8.00D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2744.80026677746     IErMin= 1 ErrMin= 8.00D-02
 ErrMax= 8.00D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D+01 BMatP= 1.96D+01
 IDIUse=3 WtCom= 2.00D-01 WtEn= 8.00D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.017 Goal=   None    Shift=    0.000
 Gap=     1.514 Goal=   None    Shift=    0.000
 GapD=    0.017 DampG=0.250 DampE=0.250 DampFc=0.1250 IDamp=-1.
 Damping current iteration by 1.25D-01
 RMSDP=8.52D-01 MaxDP=1.11D+02              OVMax= 9.13D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.86D-02    CP:  1.60D+00
 E= -2745.51149114088     Delta-E=       -0.711224363420 Rises=F Damp=T
 DIIS: error= 4.97D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2745.51149114088     IErMin= 2 ErrMin= 4.97D-02
 ErrMax= 4.97D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.37D+00 BMatP= 1.96D+01
 IDIUse=3 WtCom= 5.03D-01 WtEn= 4.97D-01
 Coeff-Com: -0.179D+01 0.279D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.899D+00 0.190D+01
 Gap=     0.292 Goal=   None    Shift=    0.000
 Gap=     0.060 Goal=   None    Shift=    0.000
 RMSDP=8.66D-02 MaxDP=9.20D+00 DE=-7.11D-01 OVMax= 1.64D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.67D-02    CP:  1.43D+00  2.09D+00
 E= -2745.56011261336     Delta-E=       -0.048621472479 Rises=F Damp=F
 DIIS: error= 8.36D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2745.56011261336     IErMin= 2 ErrMin= 4.97D-02
 ErrMax= 8.36D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D+01 BMatP= 8.37D+00
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 EnCoef did   100 forward-backward iterations
 Coeff-En:   0.415D+00 0.217D-01 0.564D+00
 Coeff:      0.415D+00 0.217D-01 0.564D+00
 Gap=     0.289 Goal=   None    Shift=    0.000
 Gap=     0.088 Goal=   None    Shift=    0.000
 RMSDP=1.64D-01 MaxDP=2.19D+01 DE=-4.86D-02 OVMax= 9.15D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.49D-02    CP:  5.92D-01  4.06D-01  5.17D-01
 E= -2747.17585181976     Delta-E=       -1.615739206399 Rises=F Damp=F
 DIIS: error= 1.51D-02 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.17585181976     IErMin= 4 ErrMin= 1.51D-02
 ErrMax= 1.51D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-01 BMatP= 8.37D+00
 IDIUse=3 WtCom= 8.49D-01 WtEn= 1.51D-01
 Coeff-Com: -0.696D+00 0.100D+01 0.370D-01 0.656D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.591D+00 0.852D+00 0.314D-01 0.708D+00
 Gap=     0.368 Goal=   None    Shift=    0.000
 Gap=     0.115 Goal=   None    Shift=    0.000
 RMSDP=1.62D-02 MaxDP=1.92D+00 DE=-1.62D+00 OVMax= 8.57D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.95D-03    CP:  5.82D-01  5.80D-01  6.83D-01  7.12D-01
 E= -2747.20292386458     Delta-E=       -0.027072044821 Rises=F Damp=F
 DIIS: error= 1.24D-02 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.20292386458     IErMin= 5 ErrMin= 1.24D-02
 ErrMax= 1.24D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-01 BMatP= 5.09D-01
 IDIUse=3 WtCom= 8.76D-01 WtEn= 1.24D-01
 Coeff-Com: -0.129D+00 0.185D+00-0.151D-01 0.437D+00 0.522D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.372D+00 0.628D+00
 Coeff:     -0.113D+00 0.162D+00-0.132D-01 0.429D+00 0.535D+00
 Gap=     0.282 Goal=   None    Shift=    0.000
 Gap=     0.207 Goal=   None    Shift=    0.000
 RMSDP=8.96D-03 MaxDP=9.53D-01 DE=-2.71D-02 OVMax= 1.35D-01

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.02D-03    CP:  5.84D-01  4.71D-01  5.83D-01  7.90D-01  1.14D+00
 E= -2747.24782980940     Delta-E=       -0.044905944824 Rises=F Damp=F
 DIIS: error= 1.31D-03 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.24782980940     IErMin= 6 ErrMin= 1.31D-03
 ErrMax= 1.31D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.05D-03 BMatP= 3.61D-01
 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.31D-02
 Coeff-Com: -0.133D-01 0.153D-01 0.366D-02 0.667D-01 0.104D+00 0.823D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.131D-01 0.151D-01 0.361D-02 0.658D-01 0.103D+00 0.826D+00
 Gap=     0.289 Goal=   None    Shift=    0.000
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=1.81D-03 MaxDP=2.50D-01 DE=-4.49D-02 OVMax= 4.95D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.04D-03    CP:  5.84D-01  4.85D-01  5.99D-01  7.66D-01  1.23D+00
                    CP:  1.21D+00
 E= -2747.25093310101     Delta-E=       -0.003103291610 Rises=F Damp=F
 DIIS: error= 1.00D-03 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.25093310101     IErMin= 7 ErrMin= 1.00D-03
 ErrMax= 1.00D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-03 BMatP= 8.05D-03
 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.00D-02
 Coeff-Com: -0.108D-01 0.106D-01 0.134D-01-0.760D-01-0.100D+00 0.337D+00
 Coeff-Com:  0.825D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.106D-01 0.105D-01 0.133D-01-0.753D-01-0.991D-01 0.334D+00
 Coeff:      0.827D+00
 Gap=     0.286 Goal=   None    Shift=    0.000
 Gap=     0.254 Goal=   None    Shift=    0.000
 RMSDP=2.40D-03 MaxDP=3.12D-01 DE=-3.10D-03 OVMax= 3.39D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.97D-04    CP:  5.91D-01  5.13D-01  6.18D-01  7.45D-01  1.25D+00
                    CP:  1.36D+00  1.27D+00
 E= -2747.25255097233     Delta-E=       -0.001617871318 Rises=F Damp=F
 DIIS: error= 5.49D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.25255097233     IErMin= 8 ErrMin= 5.49D-04
 ErrMax= 5.49D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-03 BMatP= 5.00D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.49D-03
 Coeff-Com: -0.251D-02 0.231D-02 0.510D-02-0.249D-01-0.143D-01-0.633D-01
 Coeff-Com:  0.128D+00 0.969D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.249D-02 0.229D-02 0.507D-02-0.248D-01-0.142D-01-0.629D-01
 Coeff:      0.127D+00 0.970D+00
 Gap=     0.283 Goal=   None    Shift=    0.000
 Gap=     0.260 Goal=   None    Shift=    0.000
 RMSDP=1.28D-03 MaxDP=1.65D-01 DE=-1.62D-03 OVMax= 1.50D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.05D-04    CP:  5.95D-01  5.28D-01  6.30D-01  7.34D-01  1.24D+00
                    CP:  1.39D+00  1.39D+00  1.51D+00
 E= -2747.25290488841     Delta-E=       -0.000353916073 Rises=F Damp=F
 DIIS: error= 2.50D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.25290488841     IErMin= 9 ErrMin= 2.50D-04
 ErrMax= 2.50D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-04 BMatP= 1.13D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.50D-03
 Coeff-Com: -0.205D-02 0.328D-02 0.935D-04 0.121D-01 0.258D-01-0.129D+00
 Coeff-Com: -0.185D+00 0.461D+00 0.814D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.205D-02 0.328D-02 0.933D-04 0.120D-01 0.257D-01-0.129D+00
 Coeff:     -0.184D+00 0.460D+00 0.814D+00
 Gap=     0.282 Goal=   None    Shift=    0.000
 Gap=     0.263 Goal=   None    Shift=    0.000
 RMSDP=5.83D-04 MaxDP=8.11D-02 DE=-3.54D-04 OVMax= 7.59D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.24D-04    CP:  5.95D-01  5.34D-01  6.36D-01  7.29D-01  1.22D+00
                    CP:  1.36D+00  1.43D+00  1.76D+00  1.43D+00
 E= -2747.25299549466     Delta-E=       -0.000090606256 Rises=F Damp=F
 DIIS: error= 6.40D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.25299549466     IErMin=10 ErrMin= 6.40D-05
 ErrMax= 6.40D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-05 BMatP= 2.65D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.118D-03 0.197D-03 0.530D-05 0.412D-02 0.286D-02-0.752D-02
 Coeff-Com: -0.288D-01-0.455D-01 0.110D+00 0.965D+00
 Coeff:     -0.118D-03 0.197D-03 0.530D-05 0.412D-02 0.286D-02-0.752D-02
 Coeff:     -0.288D-01-0.455D-01 0.110D+00 0.965D+00
 Gap=     0.282 Goal=   None    Shift=    0.000
 Gap=     0.264 Goal=   None    Shift=    0.000
 RMSDP=2.13D-04 MaxDP=3.09D-02 DE=-9.06D-05 OVMax= 2.00D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.94D-05    CP:  5.95D-01  5.34D-01  6.36D-01  7.29D-01  1.20D+00
                    CP:  1.34D+00  1.42D+00  1.81D+00  1.68D+00  1.71D+00
 E= -2747.25300931337     Delta-E=       -0.000013818704 Rises=F Damp=F
 DIIS: error= 5.10D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.25300931337     IErMin=11 ErrMin= 5.10D-05
 ErrMax= 5.10D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.44D-06 BMatP= 1.30D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.306D-03-0.527D-03 0.415D-04-0.489D-03-0.379D-02 0.228D-01
 Coeff-Com:  0.250D-01-0.116D+00-0.137D+00 0.364D+00 0.846D+00
 Coeff:      0.306D-03-0.527D-03 0.415D-04-0.489D-03-0.379D-02 0.228D-01
 Coeff:      0.250D-01-0.116D+00-0.137D+00 0.364D+00 0.846D+00
 Gap=     0.282 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=1.16D-04 MaxDP=1.61D-02 DE=-1.38D-05 OVMax= 1.34D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.15D-05    CP:  5.94D-01  5.34D-01  6.37D-01  7.29D-01  1.20D+00
                    CP:  1.32D+00  1.40D+00  1.85D+00  1.87D+00  2.11D+00
                    CP:  1.42D+00
 E= -2747.25301695570     Delta-E=       -0.000007642334 Rises=F Damp=F
 DIIS: error= 4.44D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.25301695570     IErMin=12 ErrMin= 4.44D-05
 ErrMax= 4.44D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-06 BMatP= 6.44D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.323D-03 0.487D-03-0.861D-04-0.800D-03 0.407D-03-0.872D-03
 Coeff-Com:  0.813D-03 0.188D-01-0.185D-01-0.305D+00-0.404D-01 0.135D+01
 Coeff:     -0.323D-03 0.487D-03-0.861D-04-0.800D-03 0.407D-03-0.872D-03
 Coeff:      0.813D-03 0.188D-01-0.185D-01-0.305D+00-0.404D-01 0.135D+01
 Gap=     0.282 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=1.05D-04 MaxDP=1.77D-02 DE=-7.64D-06 OVMax= 1.58D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.12D-05    CP:  5.94D-01  5.34D-01  6.37D-01  7.29D-01  1.19D+00
                    CP:  1.30D+00  1.39D+00  1.87D+00  1.98D+00  2.45D+00
                    CP:  1.98D+00  2.17D+00
 E= -2747.25302354268     Delta-E=       -0.000006586979 Rises=F Damp=F
 DIIS: error= 3.37D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.25302354268     IErMin=13 ErrMin= 3.37D-05
 ErrMax= 3.37D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-06 BMatP= 2.65D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.693D-04 0.183D-03-0.115D-03-0.554D-03 0.128D-02-0.974D-02
 Coeff-Com: -0.909D-02 0.649D-01 0.581D-01-0.323D+00-0.410D+00 0.649D+00
 Coeff-Com:  0.979D+00
 Coeff:     -0.693D-04 0.183D-03-0.115D-03-0.554D-03 0.128D-02-0.974D-02
 Coeff:     -0.909D-02 0.649D-01 0.581D-01-0.323D+00-0.410D+00 0.649D+00
 Coeff:      0.979D+00
 Gap=     0.282 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=1.02D-04 MaxDP=1.38D-02 DE=-6.59D-06 OVMax= 1.42D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.39D-05    CP:  5.94D-01  5.33D-01  6.37D-01  7.29D-01  1.19D+00
                    CP:  1.29D+00  1.39D+00  1.88D+00  2.01D+00  2.69D+00
                    CP:  2.53D+00  2.87D+00  1.65D+00
 E= -2747.25302800366     Delta-E=       -0.000004460983 Rises=F Damp=F
 DIIS: error= 2.69D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.25302800366     IErMin=14 ErrMin= 2.69D-05
 ErrMax= 2.69D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-06 BMatP= 2.31D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.274D-03-0.352D-03 0.245D-05 0.352D-03-0.562D-03-0.257D-02
 Coeff-Com: -0.180D-02 0.147D-01 0.406D-01 0.891D-01-0.112D+00-0.782D+00
 Coeff-Com:  0.283D+00 0.147D+01
 Coeff:      0.274D-03-0.352D-03 0.245D-05 0.352D-03-0.562D-03-0.257D-02
 Coeff:     -0.180D-02 0.147D-01 0.406D-01 0.891D-01-0.112D+00-0.782D+00
 Coeff:      0.283D+00 0.147D+01
 Gap=     0.282 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=1.65D-04 MaxDP=1.77D-02 DE=-4.46D-06 OVMax= 1.98D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.93D-05    CP:  5.93D-01  5.32D-01  6.36D-01  7.31D-01  1.19D+00
                    CP:  1.28D+00  1.39D+00  1.88D+00  2.00D+00  2.93D+00
                    CP:  3.00D+00  3.00D+00  2.49D+00  2.73D+00
 E= -2747.25303234456     Delta-E=       -0.000004340902 Rises=F Damp=F
 DIIS: error= 1.86D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.25303234456     IErMin=15 ErrMin= 1.86D-05
 ErrMax= 1.86D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-07 BMatP= 1.38D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.643D-04 0.454D-04 0.673D-04 0.605D-03-0.498D-03 0.322D-02
 Coeff-Com:  0.293D-02-0.295D-01-0.190D-01 0.190D+00 0.192D+00-0.589D+00
 Coeff-Com: -0.436D+00 0.432D+00 0.125D+01
 Coeff:     -0.643D-04 0.454D-04 0.673D-04 0.605D-03-0.498D-03 0.322D-02
 Coeff:      0.293D-02-0.295D-01-0.190D-01 0.190D+00 0.192D+00-0.589D+00
 Coeff:     -0.436D+00 0.432D+00 0.125D+01
 Gap=     0.282 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=8.93D-05 MaxDP=1.16D-02 DE=-4.34D-06 OVMax= 1.59D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.24D-05    CP:  5.92D-01  5.31D-01  6.36D-01  7.31D-01  1.18D+00
                    CP:  1.27D+00  1.39D+00  1.88D+00  1.99D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.21D+00
 E= -2747.25303449324     Delta-E=       -0.000002148678 Rises=F Damp=F
 DIIS: error= 1.16D-05 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.25303449324     IErMin=16 ErrMin= 1.16D-05
 ErrMax= 1.16D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-07 BMatP= 5.25D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.981D-04 0.108D-03 0.701D-05 0.488D-04 0.467D-03 0.138D-02
 Coeff-Com: -0.504D-03-0.160D-01-0.217D-01 0.228D-01 0.956D-01 0.143D+00
 Coeff-Com: -0.188D+00-0.497D+00 0.244D+00 0.122D+01
 Coeff:     -0.981D-04 0.108D-03 0.701D-05 0.488D-04 0.467D-03 0.138D-02
 Coeff:     -0.504D-03-0.160D-01-0.217D-01 0.228D-01 0.956D-01 0.143D+00
 Coeff:     -0.188D+00-0.497D+00 0.244D+00 0.122D+01
 Gap=     0.282 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=5.33D-05 MaxDP=8.06D-03 DE=-2.15D-06 OVMax= 9.56D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  7.92D-06    CP:  5.92D-01  5.31D-01  6.36D-01  7.32D-01  1.18D+00
                    CP:  1.26D+00  1.39D+00  1.89D+00  2.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.91D+00
                    CP:  1.91D+00
 E= -2747.25303533558     Delta-E=       -0.000000842341 Rises=F Damp=F
 DIIS: error= 6.04D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.25303533558     IErMin=17 ErrMin= 6.04D-06
 ErrMax= 6.04D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-08 BMatP= 3.09D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.576D-04-0.685D-04-0.312D-04-0.293D-03 0.346D-03-0.645D-03
 Coeff-Com: -0.136D-02 0.102D-01 0.491D-02-0.763D-01-0.692D-01 0.292D+00
 Coeff-Com:  0.177D+00-0.320D+00-0.609D+00 0.287D+00 0.131D+01
 Coeff:      0.576D-04-0.685D-04-0.312D-04-0.293D-03 0.346D-03-0.645D-03
 Coeff:     -0.136D-02 0.102D-01 0.491D-02-0.763D-01-0.692D-01 0.292D+00
 Coeff:      0.177D+00-0.320D+00-0.609D+00 0.287D+00 0.131D+01
 Gap=     0.282 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=5.28D-05 MaxDP=6.88D-03 DE=-8.42D-07 OVMax= 7.04D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.01D-05    CP:  5.92D-01  5.31D-01  6.36D-01  7.32D-01  1.18D+00
                    CP:  1.25D+00  1.39D+00  1.90D+00  2.01D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.69D+00  2.03D+00
 E= -2747.25303569748     Delta-E=       -0.000000361892 Rises=F Damp=F
 DIIS: error= 2.22D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.25303569748     IErMin=18 ErrMin= 2.22D-06
 ErrMax= 2.22D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-08 BMatP= 8.62D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.325D-04-0.367D-04 0.382D-07-0.681D-04-0.238D-03-0.375D-03
 Coeff-Com:  0.765D-03 0.795D-02 0.788D-02-0.225D-01-0.412D-01-0.649D-02
 Coeff-Com:  0.880D-01 0.124D+00-0.159D+00-0.411D+00 0.190D+00 0.122D+01
 Coeff:      0.325D-04-0.367D-04 0.382D-07-0.681D-04-0.238D-03-0.375D-03
 Coeff:      0.765D-03 0.795D-02 0.788D-02-0.225D-01-0.412D-01-0.649D-02
 Coeff:      0.880D-01 0.124D+00-0.159D+00-0.411D+00 0.190D+00 0.122D+01
 Gap=     0.282 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=2.32D-05 MaxDP=2.91D-03 DE=-3.62D-07 OVMax= 2.93D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.97D-06    CP:  5.92D-01  5.31D-01  6.36D-01  7.32D-01  1.18D+00
                    CP:  1.25D+00  1.39D+00  1.90D+00  2.01D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.63D+00  1.60D+00
 E= -2747.25303576763     Delta-E=       -0.000000070150 Rises=F Damp=F
 DIIS: error= 9.07D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.25303576763     IErMin=19 ErrMin= 9.07D-07
 ErrMax= 9.07D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-09 BMatP= 2.70D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.322D-05 0.557D-05 0.526D-05 0.304D-04-0.126D-03-0.108D-03
 Coeff-Com:  0.429D-03 0.966D-03 0.151D-02 0.330D-02-0.224D-02-0.469D-01
 Coeff-Com:  0.316D-02 0.912D-01 0.434D-01-0.173D+00-0.156D+00 0.357D+00
 Coeff-Com:  0.877D+00
 Coeff:     -0.322D-05 0.557D-05 0.526D-05 0.304D-04-0.126D-03-0.108D-03
 Coeff:      0.429D-03 0.966D-03 0.151D-02 0.330D-02-0.224D-02-0.469D-01
 Coeff:      0.316D-02 0.912D-01 0.434D-01-0.173D+00-0.156D+00 0.357D+00
 Coeff:      0.877D+00
 Gap=     0.282 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=5.45D-06 MaxDP=8.56D-04 DE=-7.02D-08 OVMax= 5.74D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.96D-06    CP:  5.92D-01  5.31D-01  6.36D-01  7.32D-01  1.18D+00
                    CP:  1.25D+00  1.39D+00  1.90D+00  2.01D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.78D+00  1.74D+00  1.35D+00
 E= -2747.25303577437     Delta-E=       -0.000000006748 Rises=F Damp=F
 DIIS: error= 8.51D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.25303577437     IErMin=20 ErrMin= 8.51D-07
 ErrMax= 8.51D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-09 BMatP= 4.61D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.883D-05 0.109D-04 0.202D-05 0.231D-04 0.373D-04 0.583D-04
 Coeff-Com: -0.132D-03-0.185D-02-0.165D-02 0.590D-02 0.968D-02-0.813D-02
 Coeff-Com: -0.202D-01-0.969D-02 0.465D-01 0.626D-01-0.791D-01-0.226D+00
 Coeff-Com:  0.183D+00 0.104D+01
 Coeff:     -0.883D-05 0.109D-04 0.202D-05 0.231D-04 0.373D-04 0.583D-04
 Coeff:     -0.132D-03-0.185D-02-0.165D-02 0.590D-02 0.968D-02-0.813D-02
 Coeff:     -0.202D-01-0.969D-02 0.465D-01 0.626D-01-0.791D-01-0.226D+00
 Coeff:      0.183D+00 0.104D+01
 Gap=     0.282 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=2.30D-06 MaxDP=3.73D-04 DE=-6.75D-09 OVMax= 4.28D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.25303577678     Delta-E=       -0.000000002404 Rises=F Damp=F
 DIIS: error= 7.83D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.25303577678     IErMin=20 ErrMin= 7.83D-07
 ErrMax= 7.83D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.63D-10 BMatP= 1.67D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.922D-06-0.110D-05-0.644D-05 0.335D-04 0.764D-04-0.120D-03
 Coeff-Com: -0.786D-03-0.724D-03 0.181D-02 0.333D-02 0.633D-02-0.603D-02
 Coeff-Com: -0.218D-01-0.120D-02 0.534D-01 0.302D-01-0.129D+00-0.224D+00
 Coeff-Com:  0.146D+00 0.114D+01
 Coeff:     -0.922D-06-0.110D-05-0.644D-05 0.335D-04 0.764D-04-0.120D-03
 Coeff:     -0.786D-03-0.724D-03 0.181D-02 0.333D-02 0.633D-02-0.603D-02
 Coeff:     -0.218D-01-0.120D-02 0.534D-01 0.302D-01-0.129D+00-0.224D+00
 Coeff:      0.146D+00 0.114D+01
 Gap=     0.282 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=4.36D-07 MaxDP=4.45D-05 DE=-2.40D-09 OVMax= 3.98D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  4.09D-07    CP:  1.00D+00
 E= -2747.25303577849     Delta-E=       -0.000000001714 Rises=F Damp=F
 DIIS: error= 6.30D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.25303577849     IErMin=20 ErrMin= 6.30D-07
 ErrMax= 6.30D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-10 BMatP= 7.63D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.133D-05-0.120D-04-0.174D-04-0.340D-05 0.754D-04 0.834D-03
 Coeff-Com:  0.693D-03-0.276D-02-0.419D-02 0.535D-02 0.838D-02 0.953D-03
 Coeff-Com: -0.222D-01-0.251D-01 0.441D-01 0.105D+00-0.127D+00-0.551D+00
 Coeff-Com:  0.135D+00 0.143D+01
 Coeff:     -0.133D-05-0.120D-04-0.174D-04-0.340D-05 0.754D-04 0.834D-03
 Coeff:      0.693D-03-0.276D-02-0.419D-02 0.535D-02 0.838D-02 0.953D-03
 Coeff:     -0.222D-01-0.251D-01 0.441D-01 0.105D+00-0.127D+00-0.551D+00
 Coeff:      0.135D+00 0.143D+01
 Gap=     0.282 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=4.27D-07 MaxDP=3.77D-05 DE=-1.71D-09 OVMax= 5.07D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.86D-07    CP:  1.00D+00  1.73D+00
 E= -2747.25303578006     Delta-E=       -0.000000001571 Rises=F Damp=F
 DIIS: error= 4.91D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.25303578006     IErMin=20 ErrMin= 4.91D-07
 ErrMax= 4.91D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-10 BMatP= 4.61D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.517D-05-0.212D-04-0.625D-04 0.937D-04 0.617D-03 0.453D-03
 Coeff-Com: -0.208D-02-0.223D-02-0.721D-03 0.348D-02 0.105D-01 0.141D-03
 Coeff-Com: -0.317D-01-0.198D-01 0.855D-01 0.157D+00-0.115D+00-0.850D+00
 Coeff-Com:  0.499D-01 0.171D+01
 Coeff:      0.517D-05-0.212D-04-0.625D-04 0.937D-04 0.617D-03 0.453D-03
 Coeff:     -0.208D-02-0.223D-02-0.721D-03 0.348D-02 0.105D-01 0.141D-03
 Coeff:     -0.317D-01-0.198D-01 0.855D-01 0.157D+00-0.115D+00-0.850D+00
 Coeff:      0.499D-01 0.171D+01
 Gap=     0.282 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=1.23D-06 MaxDP=1.77D-04 DE=-1.57D-09 OVMax= 6.20D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  6.09D-07    CP:  1.00D+00  2.08D+00  3.00D+00
 E= -2747.25303578127     Delta-E=       -0.000000001207 Rises=F Damp=F
 DIIS: error= 2.50D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.25303578127     IErMin=20 ErrMin= 2.50D-07
 ErrMax= 2.50D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.86D-11 BMatP= 2.61D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.830D-05-0.131D-04-0.368D-04-0.228D-03-0.301D-03-0.179D-03
 Coeff-Com:  0.840D-03 0.152D-02-0.970D-03-0.306D-02 0.410D-02 0.112D-01
 Coeff-Com: -0.141D-01-0.432D-01 0.581D-01 0.232D+00-0.888D-01-0.701D+00
 Coeff-Com:  0.119D+00 0.143D+01
 Coeff:      0.830D-05-0.131D-04-0.368D-04-0.228D-03-0.301D-03-0.179D-03
 Coeff:      0.840D-03 0.152D-02-0.970D-03-0.306D-02 0.410D-02 0.112D-01
 Coeff:     -0.141D-01-0.432D-01 0.581D-01 0.232D+00-0.888D-01-0.701D+00
 Coeff:      0.119D+00 0.143D+01
 Gap=     0.282 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=3.80D-07 MaxDP=3.61D-05 DE=-1.21D-09 OVMax= 4.12D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  3.03D-07    CP:  1.00D+00  2.49D+00  3.00D+00  1.26D+00
 E= -2747.25303578164     Delta-E=       -0.000000000375 Rises=F Damp=F
 DIIS: error= 9.12D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.25303578164     IErMin=20 ErrMin= 9.12D-08
 ErrMax= 9.12D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-11 BMatP= 7.86D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.312D-04 0.250D-05-0.274D-03-0.193D-03 0.128D-02 0.121D-02
 Coeff-Com: -0.287D-02-0.166D-02 0.107D-02 0.285D-02 0.437D-02-0.224D-02
 Coeff-Com: -0.194D-01-0.126D-01 0.655D-01 0.154D+00-0.155D+00-0.352D+00
 Coeff-Com:  0.269D+00 0.105D+01
 Coeff:      0.312D-04 0.250D-05-0.274D-03-0.193D-03 0.128D-02 0.121D-02
 Coeff:     -0.287D-02-0.166D-02 0.107D-02 0.285D-02 0.437D-02-0.224D-02
 Coeff:     -0.194D-01-0.126D-01 0.655D-01 0.154D+00-0.155D+00-0.352D+00
 Coeff:      0.269D+00 0.105D+01
 Gap=     0.282 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=1.23D-07 MaxDP=1.84D-05 DE=-3.75D-10 OVMax= 1.24D-05

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  6.55D-08    CP:  1.00D+00  2.64D+00  3.00D+00  1.35D+00  1.20D+00
 E= -2747.25303578170     Delta-E=       -0.000000000055 Rises=F Damp=F
 DIIS: error= 3.96D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.25303578170     IErMin=20 ErrMin= 3.96D-08
 ErrMax= 3.96D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-12 BMatP= 1.80D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.461D-05 0.567D-04 0.879D-04 0.576D-04-0.238D-03-0.201D-03
 Coeff-Com:  0.286D-03 0.306D-03-0.136D-02-0.141D-02 0.445D-02 0.677D-02
 Coeff-Com: -0.198D-01-0.493D-01 0.527D-01 0.159D+00-0.905D-01-0.332D+00
 Coeff-Com:  0.158D+00 0.111D+01
 Coeff:     -0.461D-05 0.567D-04 0.879D-04 0.576D-04-0.238D-03-0.201D-03
 Coeff:      0.286D-03 0.306D-03-0.136D-02-0.141D-02 0.445D-02 0.677D-02
 Coeff:     -0.198D-01-0.493D-01 0.527D-01 0.159D+00-0.905D-01-0.332D+00
 Coeff:      0.158D+00 0.111D+01
 Gap=     0.282 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=7.78D-08 MaxDP=1.16D-05 DE=-5.46D-11 OVMax= 3.51D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  5.19D-08    CP:  1.00D+00  2.71D+00  3.00D+00  1.37D+00  1.21D+00
                    CP:  1.54D+00
 E= -2747.25303578165     Delta-E=        0.000000000046 Rises=F Damp=F
 DIIS: error= 2.76D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.25303578170     IErMin=20 ErrMin= 2.76D-08
 ErrMax= 2.76D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-12 BMatP= 4.85D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.178D-04 0.705D-05-0.159D-03-0.950D-04 0.538D-03 0.147D-03
 Coeff-Com: -0.446D-03-0.600D-03-0.103D-03 0.117D-02 0.178D-02-0.207D-02
 Coeff-Com: -0.119D-01-0.112D-01 0.352D-01 0.365D-01-0.639D-01-0.165D+00
 Coeff-Com:  0.563D-01 0.112D+01
 Coeff:      0.178D-04 0.705D-05-0.159D-03-0.950D-04 0.538D-03 0.147D-03
 Coeff:     -0.446D-03-0.600D-03-0.103D-03 0.117D-02 0.178D-02-0.207D-02
 Coeff:     -0.119D-01-0.112D-01 0.352D-01 0.365D-01-0.639D-01-0.165D+00
 Coeff:      0.563D-01 0.112D+01
 Gap=     0.282 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=2.66D-08 MaxDP=3.21D-06 DE= 4.64D-11 OVMax= 1.51D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.78D-08    CP:  1.00D+00  2.72D+00  3.00D+00  1.37D+00  1.23D+00
                    CP:  1.73D+00  1.26D+00
 E= -2747.25303578181     Delta-E=       -0.000000000155 Rises=F Damp=F
 DIIS: error= 2.30D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.25303578181     IErMin=20 ErrMin= 2.30D-08
 ErrMax= 2.30D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.69D-13 BMatP= 1.50D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.144D-04-0.104D-03-0.368D-05 0.256D-03-0.858D-05-0.162D-03
 Coeff-Com:  0.248D-03 0.178D-03-0.117D-02-0.104D-02 0.684D-02 0.121D-01
 Coeff-Com: -0.271D-01-0.409D-01 0.502D-01 0.932D-01-0.116D+00-0.365D+00
 Coeff-Com:  0.292D+00 0.110D+01
 Coeff:     -0.144D-04-0.104D-03-0.368D-05 0.256D-03-0.858D-05-0.162D-03
 Coeff:      0.248D-03 0.178D-03-0.117D-02-0.104D-02 0.684D-02 0.121D-01
 Coeff:     -0.271D-01-0.409D-01 0.502D-01 0.932D-01-0.116D+00-0.365D+00
 Coeff:      0.292D+00 0.110D+01
 Gap=     0.282 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=1.85D-08 MaxDP=1.87D-06 DE=-1.55D-10 OVMax= 1.29D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.14D-08    CP:  1.00D+00  2.71D+00  3.00D+00  1.37D+00  1.24D+00
                    CP:  1.77D+00  1.20D+00  1.58D+00
 E= -2747.25303578163     Delta-E=        0.000000000174 Rises=F Damp=F
 DIIS: error= 1.99D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.25303578181     IErMin=20 ErrMin= 1.99D-08
 ErrMax= 1.99D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-13 BMatP= 8.69D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.287D-04-0.529D-05-0.134D-03-0.385D-05 0.155D-03 0.209D-03
 Coeff-Com: -0.168D-03-0.471D-03-0.129D-03 0.168D-02 0.400D-02-0.141D-03
 Coeff-Com: -0.139D-01-0.841D-02 0.307D-01 0.556D-01-0.558D-01-0.452D+00
 Coeff-Com:  0.116D+00 0.132D+01
 Coeff:      0.287D-04-0.529D-05-0.134D-03-0.385D-05 0.155D-03 0.209D-03
 Coeff:     -0.168D-03-0.471D-03-0.129D-03 0.168D-02 0.400D-02-0.141D-03
 Coeff:     -0.139D-01-0.841D-02 0.307D-01 0.556D-01-0.558D-01-0.452D+00
 Coeff:      0.116D+00 0.132D+01
 Gap=     0.282 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=2.08D-08 MaxDP=3.40D-06 DE= 1.74D-10 OVMax= 1.27D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  1.00D-08    CP:  1.00D+00  2.69D+00  3.00D+00  1.37D+00  1.25D+00
                    CP:  1.70D+00  1.07D+00  1.86D+00  1.87D+00
 E= -2747.25303578171     Delta-E=       -0.000000000078 Rises=F Damp=F
 DIIS: error= 1.55D-08 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.25303578181     IErMin=20 ErrMin= 1.55D-08
 ErrMax= 1.55D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-13 BMatP= 4.74D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.145D-04 0.777D-04 0.655D-04-0.119D-03-0.308D-03-0.908D-04
 Coeff-Com:  0.951D-03 0.929D-03-0.437D-02-0.903D-02 0.155D-01 0.282D-01
 Coeff-Com: -0.288D-01-0.581D-01 0.625D-01 0.223D+00-0.172D+00-0.721D+00
 Coeff-Com:  0.408D-01 0.162D+01
 Coeff:     -0.145D-04 0.777D-04 0.655D-04-0.119D-03-0.308D-03-0.908D-04
 Coeff:      0.951D-03 0.929D-03-0.437D-02-0.903D-02 0.155D-01 0.282D-01
 Coeff:     -0.288D-01-0.581D-01 0.625D-01 0.223D+00-0.172D+00-0.721D+00
 Coeff:      0.408D-01 0.162D+01
 Gap=     0.282 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=3.18D-08 MaxDP=3.77D-06 DE=-7.82D-11 OVMax= 1.51D-06

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  8.18D-09    CP:  1.00D+00  2.68D+00  3.00D+00  1.35D+00  1.26D+00
                    CP:  1.58D+00  1.02D+00  2.27D+00  2.50D+00  2.04D+00
 E= -2747.25303578171     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 9.67D-09 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.25303578181     IErMin=20 ErrMin= 9.67D-09
 ErrMax= 9.67D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-13 BMatP= 2.79D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.337D-04 0.130D-04-0.755D-04-0.122D-03 0.147D-03 0.335D-03
 Coeff-Com: -0.110D-03-0.162D-02-0.272D-02 0.562D-02 0.107D-01-0.782D-02
 Coeff-Com: -0.279D-01 0.751D-02 0.104D+00 0.123D+00-0.368D+00-0.603D+00
 Coeff-Com:  0.641D+00 0.112D+01
 Coeff:      0.337D-04 0.130D-04-0.755D-04-0.122D-03 0.147D-03 0.335D-03
 Coeff:     -0.110D-03-0.162D-02-0.272D-02 0.562D-02 0.107D-01-0.782D-02
 Coeff:     -0.279D-01 0.751D-02 0.104D+00 0.123D+00-0.368D+00-0.603D+00
 Coeff:      0.641D+00 0.112D+01
 Gap=     0.282 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=1.95D-08 MaxDP=2.84D-06 DE=-9.09D-13 OVMax= 1.14D-06

 Cycle  32  Pass 1  IDiag  1:
 RMSU=  3.18D-09    CP:  1.00D+00  2.66D+00  3.00D+00  1.34D+00  1.26D+00
                    CP:  1.51D+00  9.11D-01  2.48D+00  3.00D+00  2.81D+00
                    CP:  1.32D+00
 E= -2747.25303578172     Delta-E=       -0.000000000006 Rises=F Damp=F
 DIIS: error= 5.32D-09 at cycle  32 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.25303578181     IErMin=20 ErrMin= 5.32D-09
 ErrMax= 5.32D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.62D-14 BMatP= 1.56D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.556D-04-0.147D-05 0.176D-03 0.200D-03-0.537D-03-0.750D-03
 Coeff-Com:  0.252D-02 0.496D-02-0.982D-02-0.136D-01 0.195D-01 0.257D-01
 Coeff-Com: -0.512D-01-0.993D-01 0.192D+00 0.327D+00-0.348D+00-0.682D+00
 Coeff-Com:  0.458D+00 0.118D+01
 Coeff:     -0.556D-04-0.147D-05 0.176D-03 0.200D-03-0.537D-03-0.750D-03
 Coeff:      0.252D-02 0.496D-02-0.982D-02-0.136D-01 0.195D-01 0.257D-01
 Coeff:     -0.512D-01-0.993D-01 0.192D+00 0.327D+00-0.348D+00-0.682D+00
 Coeff:      0.458D+00 0.118D+01
 Gap=     0.282 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=9.94D-09 MaxDP=1.16D-06 DE=-6.37D-12 OVMax= 7.76D-07

 Cycle  33  Pass 1  IDiag  1:
 RMSU=  4.91D-09    CP:  1.00D+00  2.65D+00  3.00D+00  1.34D+00  1.26D+00
                    CP:  1.50D+00  8.37D-01  2.55D+00  3.00D+00  3.00D+00
                    CP:  1.38D+00  2.28D+00
 E= -2747.25303578164     Delta-E=        0.000000000083 Rises=F Damp=F
 DIIS: error= 2.97D-09 at cycle  33 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.25303578181     IErMin=20 ErrMin= 2.97D-09
 ErrMax= 2.97D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-14 BMatP= 6.62D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.176D-04 0.341D-04-0.309D-04-0.159D-03-0.719D-04 0.918D-03
 Coeff-Com:  0.166D-02-0.344D-02-0.577D-02 0.579D-02 0.139D-01-0.121D-01
 Coeff-Com: -0.536D-01 0.140D-01 0.180D+00 0.809D-01-0.364D+00-0.204D+00
 Coeff-Com:  0.318D+00 0.103D+01
 Coeff:      0.176D-04 0.341D-04-0.309D-04-0.159D-03-0.719D-04 0.918D-03
 Coeff:      0.166D-02-0.344D-02-0.577D-02 0.579D-02 0.139D-01-0.121D-01
 Coeff:     -0.536D-01 0.140D-01 0.180D+00 0.809D-01-0.364D+00-0.204D+00
 Coeff:      0.318D+00 0.103D+01
 Gap=     0.282 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=6.18D-09 MaxDP=7.02D-07 DE= 8.28D-11 OVMax= 3.21D-07

 Error on total polarization charges =  0.01432
 SCF Done:  E(UBHandHLYP) =  -2747.25303578     A.U. after   33 cycles
            NFock= 33  Conv=0.62D-08     -V/T= 2.0028
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.739503352292D+03 PE=-9.686128063862D+03 EE= 2.609400885164D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Mon Jul 26 15:26:07 2021, MaxMem=  4294967296 cpu:      4822.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14505754D+03


 **** Warning!!: The largest beta MO coefficient is  0.14718074D+03

 Leave Link  801 at Mon Jul 26 15:26:07 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 15:26:09 2021, MaxMem=  4294967296 cpu:        26.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 15:26:09 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     265
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 15:30:41 2021, MaxMem=  4294967296 cpu:      4311.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.29D+02 2.59D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.82D+01 5.35D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.78D-01 1.81D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 5.40D-03 5.63D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 5.41D-05 5.29D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 5.37D-07 5.61D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 5.86D-09 5.21D-06.
     36 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 5.05D-11 4.90D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.74D-13 3.60D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 6.40D-15 5.46D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.48D-15 3.30D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.92D-15
 Solved reduced A of dimension   633 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      165.06 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 15:49:17 2021, MaxMem=  4294967296 cpu:     17792.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.41974-102.75046 -39.82121 -34.88916 -34.87525
 Alpha  occ. eigenvalues --  -34.85029 -19.79278 -19.78389 -19.74978 -19.72927
 Alpha  occ. eigenvalues --  -14.88959 -14.88425 -10.79605 -10.79489 -10.69471
 Alpha  occ. eigenvalues --  -10.67642 -10.66197 -10.63066  -9.82829  -7.47909
 Alpha  occ. eigenvalues --   -7.47581  -7.47566  -4.80289  -3.26044  -3.23303
 Alpha  occ. eigenvalues --   -3.18243  -1.31817  -1.30777  -1.22082  -1.20632
 Alpha  occ. eigenvalues --   -1.11188  -1.10929  -0.99476  -0.95078  -0.86892
 Alpha  occ. eigenvalues --   -0.83048  -0.82002  -0.73907  -0.73300  -0.67310
 Alpha  occ. eigenvalues --   -0.65912  -0.65098  -0.64553  -0.63215  -0.63100
 Alpha  occ. eigenvalues --   -0.60266  -0.59521  -0.58726  -0.58389  -0.57076
 Alpha  occ. eigenvalues --   -0.56390  -0.55366  -0.54136  -0.53696  -0.53598
 Alpha  occ. eigenvalues --   -0.53222  -0.52066  -0.51693  -0.50442  -0.48983
 Alpha  occ. eigenvalues --   -0.46667  -0.44667  -0.43883  -0.43771  -0.41581
 Alpha  occ. eigenvalues --   -0.39932  -0.35861  -0.35136  -0.34500  -0.34412
 Alpha  occ. eigenvalues --   -0.30325
 Alpha virt. eigenvalues --   -0.02156  -0.00822   0.01048   0.01724   0.01811
 Alpha virt. eigenvalues --    0.02428   0.03524   0.03940   0.04302   0.04856
 Alpha virt. eigenvalues --    0.05341   0.05553   0.06213   0.06250   0.07286
 Alpha virt. eigenvalues --    0.07589   0.07848   0.08887   0.09036   0.09692
 Alpha virt. eigenvalues --    0.10173   0.10723   0.11261   0.11739   0.11787
 Alpha virt. eigenvalues --    0.11972   0.12450   0.13235   0.13376   0.13863
 Alpha virt. eigenvalues --    0.14312   0.14778   0.15158   0.15505   0.15931
 Alpha virt. eigenvalues --    0.16103   0.16337   0.16503   0.16792   0.16945
 Alpha virt. eigenvalues --    0.17393   0.17842   0.18271   0.18955   0.19605
 Alpha virt. eigenvalues --    0.19842   0.20085   0.20492   0.20813   0.21302
 Alpha virt. eigenvalues --    0.21737   0.22749   0.23202   0.23251   0.24103
 Alpha virt. eigenvalues --    0.24772   0.25003   0.25061   0.25589   0.26823
 Alpha virt. eigenvalues --    0.27454   0.27622   0.28223   0.28538   0.29110
 Alpha virt. eigenvalues --    0.29142   0.30096   0.30579   0.31201   0.31571
 Alpha virt. eigenvalues --    0.31719   0.32253   0.32731   0.33856   0.34184
 Alpha virt. eigenvalues --    0.34890   0.35331   0.35713   0.36655   0.37019
 Alpha virt. eigenvalues --    0.37817   0.38408   0.39175   0.39764   0.40066
 Alpha virt. eigenvalues --    0.40944   0.41430   0.41969   0.42523   0.43301
 Alpha virt. eigenvalues --    0.44108   0.45134   0.45872   0.46221   0.47696
 Alpha virt. eigenvalues --    0.48378   0.50249   0.51366   0.52064   0.54061
 Alpha virt. eigenvalues --    0.55777   0.56305   0.57767   0.60039   0.60735
 Alpha virt. eigenvalues --    0.64378   0.64486   0.72179   0.74627   0.75399
 Alpha virt. eigenvalues --    0.75795   0.76605   0.76994   0.78386   0.79137
 Alpha virt. eigenvalues --    0.80239   0.82000   0.83928   0.84436   0.84949
 Alpha virt. eigenvalues --    0.86082   0.87476   0.87622   0.89445   0.90277
 Alpha virt. eigenvalues --    0.92250   0.92337   0.94983   0.95855   0.98506
 Alpha virt. eigenvalues --    0.98691   1.00350   1.02103   1.02748   1.03234
 Alpha virt. eigenvalues --    1.04012   1.04829   1.07293   1.07598   1.08961
 Alpha virt. eigenvalues --    1.09756   1.10350   1.11185   1.11916   1.12882
 Alpha virt. eigenvalues --    1.14451   1.14635   1.16148   1.18531   1.20822
 Alpha virt. eigenvalues --    1.21763   1.22266   1.23450   1.23966   1.25363
 Alpha virt. eigenvalues --    1.26667   1.28244   1.29379   1.30265   1.32669
 Alpha virt. eigenvalues --    1.33920   1.34757   1.37716   1.39274   1.39615
 Alpha virt. eigenvalues --    1.41024   1.42200   1.43926   1.45497   1.46890
 Alpha virt. eigenvalues --    1.47470   1.48428   1.50443   1.51357   1.52826
 Alpha virt. eigenvalues --    1.55426   1.57408   1.57630   1.61055   1.61901
 Alpha virt. eigenvalues --    1.65418   1.66082   1.66941   1.70077   1.71022
 Alpha virt. eigenvalues --    1.71855   1.74033   1.77294   1.79036   1.81527
 Alpha virt. eigenvalues --    1.83117   1.84258   1.88255   1.90532   1.91480
 Alpha virt. eigenvalues --    1.92149   1.93694   1.95017   1.97561   1.98954
 Alpha virt. eigenvalues --    2.00300   2.01476   2.03668   2.03836   2.07017
 Alpha virt. eigenvalues --    2.08553   2.10204   2.11910   2.13577   2.14459
 Alpha virt. eigenvalues --    2.15659   2.16516   2.18525   2.20982   2.22298
 Alpha virt. eigenvalues --    2.22784   2.25366   2.25562   2.28488   2.31128
 Alpha virt. eigenvalues --    2.33938   2.35427   2.36033   2.38306   2.38654
 Alpha virt. eigenvalues --    2.41003   2.42445   2.44279   2.45832   2.46874
 Alpha virt. eigenvalues --    2.48010   2.48726   2.49987   2.51419   2.52771
 Alpha virt. eigenvalues --    2.54491   2.55780   2.58160   2.59260   2.60113
 Alpha virt. eigenvalues --    2.60635   2.63530   2.63561   2.64630   2.65066
 Alpha virt. eigenvalues --    2.66637   2.67633   2.68757   2.71231   2.72964
 Alpha virt. eigenvalues --    2.73781   2.75998   2.78243   2.79378   2.80979
 Alpha virt. eigenvalues --    2.81326   2.81763   2.85943   2.86060   2.88756
 Alpha virt. eigenvalues --    2.89565   2.91144   2.93383   2.95497   2.97652
 Alpha virt. eigenvalues --    2.98646   2.99933   3.02156   3.02694   3.04720
 Alpha virt. eigenvalues --    3.06912   3.08803   3.14150   3.14836   3.19342
 Alpha virt. eigenvalues --    3.20162   3.21912   3.25436   3.29520   3.31908
 Alpha virt. eigenvalues --    3.35795   3.36899   3.38464   3.40008   3.44281
 Alpha virt. eigenvalues --    3.50791   3.52348   3.59973   3.60266   3.62860
 Alpha virt. eigenvalues --    3.63901   3.65587   3.69961   3.71112   3.80440
 Alpha virt. eigenvalues --    4.03011   4.11706   4.19449   4.48854   4.52040
 Alpha virt. eigenvalues --    4.60608   4.63676   4.63940   4.68261   4.73975
 Alpha virt. eigenvalues --    4.75082   4.79965   4.89882   4.94332   4.96950
 Alpha virt. eigenvalues --    5.11577  40.62803
  Beta  occ. eigenvalues -- -325.41934-102.74971 -39.79287 -34.85055 -34.84646
  Beta  occ. eigenvalues --  -34.84180 -19.79267 -19.78389 -19.74817 -19.72915
  Beta  occ. eigenvalues --  -14.88755 -14.88211 -10.79603 -10.79490 -10.69479
  Beta  occ. eigenvalues --  -10.67647 -10.66196 -10.63061  -9.82755  -7.47660
  Beta  occ. eigenvalues --   -7.47537  -7.47524  -4.73872  -3.16015  -3.15231
  Beta  occ. eigenvalues --   -3.14639  -1.31703  -1.30769  -1.21857  -1.20611
  Beta  occ. eigenvalues --   -1.10902  -1.10652  -0.99276  -0.94927  -0.86296
  Beta  occ. eigenvalues --   -0.83007  -0.81982  -0.73798  -0.73258  -0.66785
  Beta  occ. eigenvalues --   -0.65460  -0.64658  -0.63875  -0.63059  -0.60875
  Beta  occ. eigenvalues --   -0.59334  -0.58728  -0.58303  -0.56659  -0.56074
  Beta  occ. eigenvalues --   -0.54233  -0.53287  -0.53260  -0.51933  -0.51479
  Beta  occ. eigenvalues --   -0.50773  -0.50615  -0.50126  -0.48540  -0.46937
  Beta  occ. eigenvalues --   -0.44508  -0.43740  -0.43371  -0.42712  -0.39998
  Beta  occ. eigenvalues --   -0.37580  -0.35409  -0.34288  -0.34252  -0.30677
  Beta virt. eigenvalues --   -0.04193  -0.02107  -0.00774   0.01165   0.01728
  Beta virt. eigenvalues --    0.01827   0.02442   0.03554   0.03949   0.04329
  Beta virt. eigenvalues --    0.04881   0.05350   0.05572   0.06253   0.06263
  Beta virt. eigenvalues --    0.07292   0.07654   0.07860   0.08990   0.09047
  Beta virt. eigenvalues --    0.09724   0.10209   0.10735   0.11268   0.11751
  Beta virt. eigenvalues --    0.11800   0.11990   0.12479   0.13245   0.13415
  Beta virt. eigenvalues --    0.13923   0.14329   0.14827   0.15190   0.15531
  Beta virt. eigenvalues --    0.15969   0.16142   0.16359   0.16600   0.16825
  Beta virt. eigenvalues --    0.17019   0.17439   0.17873   0.18312   0.19010
  Beta virt. eigenvalues --    0.19620   0.19857   0.20141   0.20525   0.20837
  Beta virt. eigenvalues --    0.21418   0.21761   0.22807   0.23274   0.23297
  Beta virt. eigenvalues --    0.24130   0.24847   0.25086   0.25138   0.25613
  Beta virt. eigenvalues --    0.26880   0.27491   0.27664   0.28298   0.28643
  Beta virt. eigenvalues --    0.29153   0.29176   0.30130   0.30656   0.31243
  Beta virt. eigenvalues --    0.31651   0.31739   0.32288   0.32759   0.33872
  Beta virt. eigenvalues --    0.34252   0.34953   0.35397   0.35771   0.36704
  Beta virt. eigenvalues --    0.37062   0.37865   0.38525   0.39262   0.39823
  Beta virt. eigenvalues --    0.40116   0.41009   0.41568   0.42051   0.42587
  Beta virt. eigenvalues --    0.43356   0.44154   0.45213   0.45992   0.46252
  Beta virt. eigenvalues --    0.47745   0.48424   0.50325   0.51464   0.52185
  Beta virt. eigenvalues --    0.54165   0.55963   0.56415   0.57818   0.60282
  Beta virt. eigenvalues --    0.60904   0.64580   0.64933   0.72460   0.74665
  Beta virt. eigenvalues --    0.75472   0.75877   0.76709   0.77076   0.78472
  Beta virt. eigenvalues --    0.79189   0.80358   0.82049   0.83959   0.84511
  Beta virt. eigenvalues --    0.85007   0.86145   0.87603   0.87885   0.89510
  Beta virt. eigenvalues --    0.90577   0.92324   0.92447   0.95016   0.95934
  Beta virt. eigenvalues --    0.98593   0.98841   1.00449   1.02239   1.02930
  Beta virt. eigenvalues --    1.03354   1.04087   1.05081   1.07509   1.07707
  Beta virt. eigenvalues --    1.09239   1.09830   1.10700   1.11221   1.12133
  Beta virt. eigenvalues --    1.12936   1.14554   1.14986   1.16221   1.18612
  Beta virt. eigenvalues --    1.20918   1.21868   1.22286   1.23596   1.24136
  Beta virt. eigenvalues --    1.25469   1.26751   1.28316   1.29565   1.30337
  Beta virt. eigenvalues --    1.32778   1.33996   1.34825   1.37810   1.39341
  Beta virt. eigenvalues --    1.39720   1.41158   1.42330   1.43998   1.45639
  Beta virt. eigenvalues --    1.46972   1.47504   1.48704   1.50521   1.51435
  Beta virt. eigenvalues --    1.52869   1.55513   1.57479   1.57733   1.61182
  Beta virt. eigenvalues --    1.62058   1.65521   1.66129   1.67012   1.70235
  Beta virt. eigenvalues --    1.71118   1.71972   1.74419   1.77436   1.79176
  Beta virt. eigenvalues --    1.81614   1.83328   1.84411   1.88375   1.90662
  Beta virt. eigenvalues --    1.91574   1.92273   1.93759   1.95130   1.97655
  Beta virt. eigenvalues --    1.99084   2.00404   2.01592   2.03832   2.04069
  Beta virt. eigenvalues --    2.07194   2.08821   2.10282   2.12002   2.13712
  Beta virt. eigenvalues --    2.14568   2.15746   2.16706   2.18562   2.21170
  Beta virt. eigenvalues --    2.22493   2.22878   2.25398   2.25804   2.28895
  Beta virt. eigenvalues --    2.31323   2.34171   2.35585   2.36714   2.38468
  Beta virt. eigenvalues --    2.38932   2.41369   2.42733   2.44537   2.46331
  Beta virt. eigenvalues --    2.47137   2.48192   2.49381   2.50246   2.51736
  Beta virt. eigenvalues --    2.52962   2.54833   2.56075   2.58510   2.59441
  Beta virt. eigenvalues --    2.60320   2.61024   2.63617   2.63645   2.64965
  Beta virt. eigenvalues --    2.65221   2.66861   2.67854   2.69700   2.71848
  Beta virt. eigenvalues --    2.73233   2.74142   2.76096   2.78499   2.79577
  Beta virt. eigenvalues --    2.81280   2.81406   2.82300   2.86126   2.87224
  Beta virt. eigenvalues --    2.89067   2.89945   2.91315   2.94692   2.95739
  Beta virt. eigenvalues --    2.98744   2.99712   3.00254   3.02613   3.03072
  Beta virt. eigenvalues --    3.05558   3.07029   3.09003   3.14344   3.14869
  Beta virt. eigenvalues --    3.19382   3.20353   3.21973   3.25473   3.29611
  Beta virt. eigenvalues --    3.31966   3.35845   3.36914   3.38595   3.40019
  Beta virt. eigenvalues --    3.44300   3.50953   3.52512   3.59989   3.60283
  Beta virt. eigenvalues --    3.62876   3.63919   3.65595   3.70035   3.71201
  Beta virt. eigenvalues --    3.80481   4.03644   4.13261   4.21135   4.48916
  Beta virt. eigenvalues --    4.52124   4.60746   4.63729   4.63999   4.68311
  Beta virt. eigenvalues --    4.74057   4.75102   4.79998   4.89947   4.94424
  Beta virt. eigenvalues --    4.97081   5.11669  40.64713
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    7.257764  -1.701212  -0.230480  -0.058213   0.081128   0.035721
     2  C   -1.701212   8.254215  -0.052165  -0.041966  -0.058648  -0.105723
     3  C   -0.230480  -0.052165   5.490045   0.401543   0.407996   0.417566
     4  H   -0.058213  -0.041966   0.401543   0.530794  -0.058059  -0.009442
     5  H    0.081128  -0.058648   0.407996  -0.058059   0.598470  -0.035228
     6  H    0.035721  -0.105723   0.417566  -0.009442  -0.035228   0.478507
     7  N    0.646627  -0.516498  -0.121494  -0.013261  -0.004465   0.024745
     8  H   -0.742291   0.494494   0.132595   0.038448  -0.095897  -0.004117
     9  H    0.086216  -0.113001   0.018151  -0.012088   0.015591   0.000008
    10  H   -0.004512  -0.090707   0.009415   0.004468  -0.003751   0.000395
    11  O    0.359935  -0.172611  -0.010627   0.002988  -0.000640   0.004298
    12  H    0.031813  -0.018805  -0.002748  -0.000674   0.001232  -0.000073
    13  O    0.421492  -0.138005  -0.010073  -0.000330   0.002140  -0.000966
    14  H    0.003521  -0.002256  -0.000031  -0.000004   0.000008  -0.000006
    15  C    0.061875  -0.014640   0.001810  -0.000519   0.001320   0.000275
    16  O   -0.056277   0.038964   0.000690   0.000370  -0.001523  -0.000033
    17  H    0.004111  -0.005991  -0.000027   0.000008  -0.000009  -0.000048
    18  H    0.013881  -0.005441  -0.003756  -0.000373   0.000578   0.000217
    19  H   -0.000454   0.001680   0.000257  -0.000009   0.000043  -0.000002
    20  C    0.034360  -0.005407   0.020204  -0.001418   0.003014   0.000411
    21  H   -0.001195   0.002232   0.000331   0.000070  -0.000009   0.000019
    22  N    0.050156  -0.029356   0.002085   0.000526  -0.000008   0.000016
    23  C   -0.123393   0.074513  -0.013149   0.001358  -0.004268  -0.000248
    24  H   -0.003688   0.002319   0.000280   0.000020   0.000084  -0.000008
    25  O    0.003818  -0.001728   0.000026  -0.000002   0.000262  -0.000005
    26  H   -0.029935  -0.026084  -0.000356   0.001363  -0.001374  -0.000709
    27  Cu  -0.702705   0.385358   0.029735   0.015162  -0.010021  -0.011138
    28  Cl   0.072076  -0.072902  -0.002149  -0.000336   0.000284   0.000855
               7          8          9         10         11         12
     1  C    0.646627  -0.742291   0.086216  -0.004512   0.359935   0.031813
     2  C   -0.516498   0.494494  -0.113001  -0.090707  -0.172611  -0.018805
     3  C   -0.121494   0.132595   0.018151   0.009415  -0.010627  -0.002748
     4  H   -0.013261   0.038448  -0.012088   0.004468   0.002988  -0.000674
     5  H   -0.004465  -0.095897   0.015591  -0.003751  -0.000640   0.001232
     6  H    0.024745  -0.004117   0.000008   0.000395   0.004298  -0.000073
     7  N    7.447200  -0.211051   0.355499   0.358600  -0.005153   0.010414
     8  H   -0.211051   1.072541  -0.062000   0.018984  -0.017232  -0.013602
     9  H    0.355499  -0.062000   0.360497  -0.024016  -0.000122   0.000408
    10  H    0.358600   0.018984  -0.024016   0.333323  -0.000335   0.000537
    11  O   -0.005153  -0.017232  -0.000122  -0.000335   8.159670   0.237605
    12  H    0.010414  -0.013602   0.000408   0.000537   0.237605   0.319085
    13  O    0.001759  -0.057013   0.000868   0.006391  -0.137097  -0.004618
    14  H   -0.000410  -0.000374   0.000087   0.000066   0.000230   0.000572
    15  C    0.009781  -0.023435   0.005813  -0.000318  -0.000743   0.001708
    16  O   -0.012573   0.022473  -0.000543  -0.000574   0.000207  -0.000943
    17  H    0.000439   0.000406   0.000279   0.000773   0.000030   0.000154
    18  H    0.000178  -0.011465   0.002485  -0.000961  -0.001104  -0.004408
    19  H   -0.000414  -0.000156   0.000013   0.000014   0.000004   0.000072
    20  C    0.017014  -0.027735   0.023634   0.001539   0.000714  -0.000405
    21  H    0.002846   0.000993   0.000138  -0.000399  -0.000477  -0.000268
    22  N    0.046420  -0.008276   0.004003  -0.002261  -0.001431   0.001130
    23  C   -0.047272   0.044905  -0.013297  -0.006541   0.001183  -0.003408
    24  H   -0.000381   0.000322  -0.001705   0.000330   0.000020  -0.000053
    25  O    0.000856  -0.001312  -0.002276   0.000652  -0.000019   0.000080
    26  H    0.021228   0.030719  -0.016181   0.006833   0.001153   0.002223
    27  Cu  -0.514444   0.147578  -0.032696  -0.008047   0.005112  -0.004561
    28  Cl   0.031223  -0.013482   0.005244   0.001901   0.000997   0.000356
              13         14         15         16         17         18
     1  C    0.421492   0.003521   0.061875  -0.056277   0.004111   0.013881
     2  C   -0.138005  -0.002256  -0.014640   0.038964  -0.005991  -0.005441
     3  C   -0.010073  -0.000031   0.001810   0.000690  -0.000027  -0.003756
     4  H   -0.000330  -0.000004  -0.000519   0.000370   0.000008  -0.000373
     5  H    0.002140   0.000008   0.001320  -0.001523  -0.000009   0.000578
     6  H   -0.000966  -0.000006   0.000275  -0.000033  -0.000048   0.000217
     7  N    0.001759  -0.000410   0.009781  -0.012573   0.000439   0.000178
     8  H   -0.057013  -0.000374  -0.023435   0.022473   0.000406  -0.011465
     9  H    0.000868   0.000087   0.005813  -0.000543   0.000279   0.002485
    10  H    0.006391   0.000066  -0.000318  -0.000574   0.000773  -0.000961
    11  O   -0.137097   0.000230  -0.000743   0.000207   0.000030  -0.001104
    12  H   -0.004618   0.000572   0.001708  -0.000943   0.000154  -0.004408
    13  O    8.324631   0.001820  -0.013397  -0.010089   0.003290  -0.021928
    14  H    0.001820   0.507306   0.406378  -0.004985   0.004610  -0.078378
    15  C   -0.013397   0.406378   5.878398  -0.023048   0.010857   0.411138
    16  O   -0.010089  -0.004985  -0.023048   8.149966  -0.001370   0.014859
    17  H    0.003290   0.004610   0.010857  -0.001370   0.309422  -0.006698
    18  H   -0.021928  -0.078378   0.411138   0.014859  -0.006698   0.755742
    19  H    0.000405   0.011265   0.441083  -0.000580  -0.000054  -0.060036
    20  C   -0.037577   0.017267   0.324774   0.313146   0.006034   0.044744
    21  H   -0.002486  -0.005375   0.016037   0.007295  -0.016537   0.001003
    22  N    0.006442   0.018508   0.158118  -0.036025   0.365333  -0.023407
    23  C    0.007552  -0.138212  -0.821277   0.068493  -0.143671  -0.004652
    24  H   -0.000118   0.000300   0.001914  -0.000967  -0.000401  -0.001048
    25  O    0.000972   0.002192   0.015463  -0.153744   0.006542   0.000082
    26  H    0.057387   0.025555  -0.282656  -0.111763   0.031426  -0.217175
    27  Cu   0.117188  -0.002441  -0.069794   0.196298  -0.007986   0.032786
    28  Cl  -0.033146   0.002395  -0.006637  -0.002388  -0.000757  -0.000743
              19         20         21         22         23         24
     1  C   -0.000454   0.034360  -0.001195   0.050156  -0.123393  -0.003688
     2  C    0.001680  -0.005407   0.002232  -0.029356   0.074513   0.002319
     3  C    0.000257   0.020204   0.000331   0.002085  -0.013149   0.000280
     4  H   -0.000009  -0.001418   0.000070   0.000526   0.001358   0.000020
     5  H    0.000043   0.003014  -0.000009  -0.000008  -0.004268   0.000084
     6  H   -0.000002   0.000411   0.000019   0.000016  -0.000248  -0.000008
     7  N   -0.000414   0.017014   0.002846   0.046420  -0.047272  -0.000381
     8  H   -0.000156  -0.027735   0.000993  -0.008276   0.044905   0.000322
     9  H    0.000013   0.023634   0.000138   0.004003  -0.013297  -0.001705
    10  H    0.000014   0.001539  -0.000399  -0.002261  -0.006541   0.000330
    11  O    0.000004   0.000714  -0.000477  -0.001431   0.001183   0.000020
    12  H    0.000072  -0.000405  -0.000268   0.001130  -0.003408  -0.000053
    13  O    0.000405  -0.037577  -0.002486   0.006442   0.007552  -0.000118
    14  H    0.011265   0.017267  -0.005375   0.018508  -0.138212   0.000300
    15  C    0.441083   0.324774   0.016037   0.158118  -0.821277   0.001914
    16  O   -0.000580   0.313146   0.007295  -0.036025   0.068493  -0.000967
    17  H   -0.000054   0.006034  -0.016537   0.365333  -0.143671  -0.000401
    18  H   -0.060036   0.044744   0.001003  -0.023407  -0.004652  -0.001048
    19  H    0.454706   0.025677   0.000106   0.009887  -0.122537  -0.000024
    20  C    0.025677   6.419763   0.036004   0.226525  -1.530266   0.001001
    21  H    0.000106   0.036004   0.343843   0.345798  -0.061147   0.000346
    22  N    0.009887   0.226525   0.345798   7.252253  -0.733154   0.000630
    23  C   -0.122537  -1.530266  -0.061147  -0.733154   9.719356  -0.000769
    24  H   -0.000024   0.001001   0.000346   0.000630  -0.000769   0.324506
    25  O    0.010931   0.432454  -0.001274   0.019856  -0.301644   0.237905
    26  H   -0.007111  -0.449073  -0.015454   0.071122   0.041114  -0.003854
    27  Cu   0.001109  -0.234049  -0.040524  -0.106519   0.187470   0.008018
    28  Cl  -0.000470  -0.039642  -0.016076   0.031385   0.033919  -0.000249
              25         26         27         28
     1  C    0.003818  -0.029935  -0.702705   0.072076
     2  C   -0.001728  -0.026084   0.385358  -0.072902
     3  C    0.000026  -0.000356   0.029735  -0.002149
     4  H   -0.000002   0.001363   0.015162  -0.000336
     5  H    0.000262  -0.001374  -0.010021   0.000284
     6  H   -0.000005  -0.000709  -0.011138   0.000855
     7  N    0.000856   0.021228  -0.514444   0.031223
     8  H   -0.001312   0.030719   0.147578  -0.013482
     9  H   -0.002276  -0.016181  -0.032696   0.005244
    10  H    0.000652   0.006833  -0.008047   0.001901
    11  O   -0.000019   0.001153   0.005112   0.000997
    12  H    0.000080   0.002223  -0.004561   0.000356
    13  O    0.000972   0.057387   0.117188  -0.033146
    14  H    0.002192   0.025555  -0.002441   0.002395
    15  C    0.015463  -0.282656  -0.069794  -0.006637
    16  O   -0.153744  -0.111763   0.196298  -0.002388
    17  H    0.006542   0.031426  -0.007986  -0.000757
    18  H    0.000082  -0.217175   0.032786  -0.000743
    19  H    0.010931  -0.007111   0.001109  -0.000470
    20  C    0.432454  -0.449073  -0.234049  -0.039642
    21  H   -0.001274  -0.015454  -0.040524  -0.016076
    22  N    0.019856   0.071122  -0.106519   0.031385
    23  C   -0.301644   0.041114   0.187470   0.033919
    24  H    0.237905  -0.003854   0.008018  -0.000249
    25  O    8.133209  -0.009919  -0.001826   0.000401
    26  H   -0.009919   1.562368  -0.058175   0.008224
    27  Cu  -0.001826  -0.058175  29.362530  -0.001826
    28  Cl   0.000401   0.008224  -0.001826  17.495685
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.086689   0.083460  -0.003289   0.000820   0.000325  -0.002326
     2  C    0.083460  -0.087843   0.009264  -0.000736   0.000404   0.001768
     3  C   -0.003289   0.009264  -0.001579   0.000397  -0.000349   0.000204
     4  H    0.000820  -0.000736   0.000397  -0.000045   0.000075   0.000050
     5  H    0.000325   0.000404  -0.000349   0.000075  -0.000142  -0.000001
     6  H   -0.002326   0.001768   0.000204   0.000050  -0.000001   0.000726
     7  N   -0.020822   0.016899  -0.002226  -0.000282  -0.000124   0.000065
     8  H    0.008219  -0.010222   0.001604  -0.000216  -0.000105   0.000303
     9  H   -0.006779   0.006975  -0.001128   0.000198  -0.000074  -0.000176
    10  H    0.002104  -0.001942  -0.000294  -0.000011  -0.000053   0.000066
    11  O    0.001738  -0.000946  -0.000178  -0.000001  -0.000020  -0.000063
    12  H   -0.002245   0.002146  -0.000183   0.000014   0.000014  -0.000075
    13  O    0.017317  -0.014668   0.000279  -0.000037  -0.000093   0.000135
    14  H   -0.000099   0.000048  -0.000002   0.000000   0.000001  -0.000002
    15  C    0.004966  -0.004896   0.000158  -0.000014   0.000036  -0.000016
    16  O    0.008226  -0.009837   0.000623  -0.000069   0.000048  -0.000006
    17  H   -0.000347   0.000320  -0.000041   0.000002   0.000000  -0.000003
    18  H    0.001734  -0.001302   0.000126  -0.000001   0.000012   0.000003
    19  H    0.000034  -0.000075   0.000004  -0.000001   0.000001   0.000000
    20  C   -0.014405   0.012121  -0.000950   0.000072   0.000094  -0.000101
    21  H    0.000464  -0.000492   0.000027  -0.000008   0.000004   0.000005
    22  N   -0.013307   0.012936  -0.000716   0.000050  -0.000025  -0.000014
    23  C    0.005607  -0.003938   0.000665  -0.000046  -0.000064   0.000096
    24  H   -0.000012   0.000013  -0.000003   0.000000   0.000003  -0.000002
    25  O    0.000071  -0.000161  -0.000004   0.000000  -0.000001  -0.000002
    26  H   -0.002749   0.002707  -0.000146   0.000005  -0.000067   0.000013
    27  Cu   0.015810  -0.014615  -0.001523  -0.000107  -0.000058   0.000014
    28  Cl  -0.000088  -0.001216   0.000363  -0.000029   0.000008  -0.000027
               7          8          9         10         11         12
     1  C   -0.020822   0.008219  -0.006779   0.002104   0.001738  -0.002245
     2  C    0.016899  -0.010222   0.006975  -0.001942  -0.000946   0.002146
     3  C   -0.002226   0.001604  -0.001128  -0.000294  -0.000178  -0.000183
     4  H   -0.000282  -0.000216   0.000198  -0.000011  -0.000001   0.000014
     5  H   -0.000124  -0.000105  -0.000074  -0.000053  -0.000020   0.000014
     6  H    0.000065   0.000303  -0.000176   0.000066  -0.000063  -0.000075
     7  N    0.138509   0.001615  -0.005327  -0.001881   0.000129  -0.000325
     8  H    0.001615  -0.000211   0.001441  -0.000220  -0.000116   0.000224
     9  H   -0.005327   0.001441  -0.002870   0.000620   0.000036  -0.000109
    10  H   -0.001881  -0.000220   0.000620  -0.002831   0.000003   0.000041
    11  O    0.000129  -0.000116   0.000036   0.000003  -0.000299   0.000180
    12  H   -0.000325   0.000224  -0.000109   0.000041   0.000180  -0.000173
    13  O   -0.004293  -0.001453   0.001258  -0.000174  -0.000014   0.000387
    14  H   -0.000148   0.000018  -0.000002   0.000015   0.000007   0.000002
    15  C   -0.001936  -0.000760   0.000717   0.000190   0.000177   0.000251
    16  O   -0.015681  -0.001722   0.002948   0.000408   0.000082   0.000156
    17  H   -0.000486   0.000061  -0.000056   0.000045   0.000003  -0.000005
    18  H    0.000583  -0.000218   0.000080  -0.000019  -0.000031   0.000078
    19  H   -0.000047  -0.000032   0.000023   0.000002   0.000006   0.000006
    20  C   -0.004058   0.001852  -0.002792   0.000745   0.000205  -0.000327
    21  H   -0.000064  -0.000140   0.000098   0.000001   0.000020   0.000021
    22  N    0.007108   0.001578  -0.002022  -0.000273  -0.000015  -0.000323
    23  C    0.008247  -0.000814   0.001179  -0.000787  -0.000320  -0.000026
    24  H    0.000005  -0.000002  -0.000006   0.000007   0.000001   0.000000
    25  O   -0.000468  -0.000007   0.000129   0.000034   0.000002   0.000004
    26  H   -0.001000   0.000569  -0.000143  -0.000124  -0.000120  -0.000079
    27  Cu  -0.021501   0.000141   0.002178   0.001305  -0.000400   0.000216
    28  Cl  -0.015999  -0.000275   0.000696   0.000129   0.000041   0.000049
              13         14         15         16         17         18
     1  C    0.017317  -0.000099   0.004966   0.008226  -0.000347   0.001734
     2  C   -0.014668   0.000048  -0.004896  -0.009837   0.000320  -0.001302
     3  C    0.000279  -0.000002   0.000158   0.000623  -0.000041   0.000126
     4  H   -0.000037   0.000000  -0.000014  -0.000069   0.000002  -0.000001
     5  H   -0.000093   0.000001   0.000036   0.000048   0.000000   0.000012
     6  H    0.000135  -0.000002  -0.000016  -0.000006  -0.000003   0.000003
     7  N   -0.004293  -0.000148  -0.001936  -0.015681  -0.000486   0.000583
     8  H   -0.001453   0.000018  -0.000760  -0.001722   0.000061  -0.000218
     9  H    0.001258  -0.000002   0.000717   0.002948  -0.000056   0.000080
    10  H   -0.000174   0.000015   0.000190   0.000408   0.000045  -0.000019
    11  O   -0.000014   0.000007   0.000177   0.000082   0.000003  -0.000031
    12  H    0.000387   0.000002   0.000251   0.000156  -0.000005   0.000078
    13  O    0.002760   0.000257   0.002529   0.002197   0.000263  -0.000998
    14  H    0.000257   0.001151   0.004515   0.000676   0.000062  -0.000810
    15  C    0.002529   0.004515   0.005193   0.003195   0.002045  -0.007328
    16  O    0.002197   0.000676   0.003195   0.060340   0.001619  -0.001406
    17  H    0.000263   0.000062   0.002045   0.001619  -0.002766   0.000057
    18  H   -0.000998  -0.000810  -0.007328  -0.001406   0.000057   0.000937
    19  H    0.000068   0.000430   0.002373  -0.000085   0.000049  -0.000229
    20  C    0.007296  -0.001791   0.021873   0.027201  -0.002332   0.003364
    21  H    0.000033   0.000235  -0.000833  -0.001073   0.000533  -0.000062
    22  N   -0.001937   0.000208   0.007479  -0.010162  -0.005806   0.002899
    23  C   -0.009291  -0.006389  -0.050747  -0.033084  -0.000483   0.006798
    24  H    0.000034  -0.000023  -0.000067   0.000299  -0.000012   0.000033
    25  O    0.000193   0.000235   0.003805   0.001683   0.000108  -0.000259
    26  H   -0.000030   0.000994   0.011121   0.003144  -0.000323  -0.001100
    27  Cu  -0.004264   0.000433  -0.009522  -0.016344   0.003404  -0.002352
    28  Cl   0.002520   0.000239   0.002717   0.003744   0.000791  -0.000141
              19         20         21         22         23         24
     1  C    0.000034  -0.014405   0.000464  -0.013307   0.005607  -0.000012
     2  C   -0.000075   0.012121  -0.000492   0.012936  -0.003938   0.000013
     3  C    0.000004  -0.000950   0.000027  -0.000716   0.000665  -0.000003
     4  H   -0.000001   0.000072  -0.000008   0.000050  -0.000046   0.000000
     5  H    0.000001   0.000094   0.000004  -0.000025  -0.000064   0.000003
     6  H    0.000000  -0.000101   0.000005  -0.000014   0.000096  -0.000002
     7  N   -0.000047  -0.004058  -0.000064   0.007108   0.008247   0.000005
     8  H   -0.000032   0.001852  -0.000140   0.001578  -0.000814  -0.000002
     9  H    0.000023  -0.002792   0.000098  -0.002022   0.001179  -0.000006
    10  H    0.000002   0.000745   0.000001  -0.000273  -0.000787   0.000007
    11  O    0.000006   0.000205   0.000020  -0.000015  -0.000320   0.000001
    12  H    0.000006  -0.000327   0.000021  -0.000323  -0.000026   0.000000
    13  O    0.000068   0.007296   0.000033  -0.001937  -0.009291   0.000034
    14  H    0.000430  -0.001791   0.000235   0.000208  -0.006389  -0.000023
    15  C    0.002373   0.021873  -0.000833   0.007479  -0.050747  -0.000067
    16  O   -0.000085   0.027201  -0.001073  -0.010162  -0.033084   0.000299
    17  H    0.000049  -0.002332   0.000533  -0.005806  -0.000483  -0.000012
    18  H   -0.000229   0.003364  -0.000062   0.002899   0.006798   0.000033
    19  H    0.000154   0.000490  -0.000122   0.000235  -0.003907   0.000020
    20  C    0.000490  -0.072990   0.002540  -0.036186   0.046077   0.000416
    21  H   -0.000122   0.002540  -0.003497  -0.000089  -0.002198   0.000021
    22  N    0.000235  -0.036186  -0.000089   0.132112   0.023193  -0.000118
    23  C   -0.003907   0.046077  -0.002198   0.023193   0.057583   0.000365
    24  H    0.000020   0.000416   0.000021  -0.000118   0.000365  -0.000142
    25  O    0.000052  -0.001907  -0.000070  -0.000617  -0.009083  -0.000435
    26  H    0.000339  -0.000888   0.000170  -0.005228  -0.014744  -0.000275
    27  Cu   0.000225   0.015607   0.001826  -0.020321  -0.006214  -0.000076
    28  Cl  -0.000002   0.001400  -0.000734  -0.011184  -0.007449  -0.000022
              25         26         27         28
     1  C    0.000071  -0.002749   0.015810  -0.000088
     2  C   -0.000161   0.002707  -0.014615  -0.001216
     3  C   -0.000004  -0.000146  -0.001523   0.000363
     4  H    0.000000   0.000005  -0.000107  -0.000029
     5  H   -0.000001  -0.000067  -0.000058   0.000008
     6  H   -0.000002   0.000013   0.000014  -0.000027
     7  N   -0.000468  -0.001000  -0.021501  -0.015999
     8  H   -0.000007   0.000569   0.000141  -0.000275
     9  H    0.000129  -0.000143   0.002178   0.000696
    10  H    0.000034  -0.000124   0.001305   0.000129
    11  O    0.000002  -0.000120  -0.000400   0.000041
    12  H    0.000004  -0.000079   0.000216   0.000049
    13  O    0.000193  -0.000030  -0.004264   0.002520
    14  H    0.000235   0.000994   0.000433   0.000239
    15  C    0.003805   0.011121  -0.009522   0.002717
    16  O    0.001683   0.003144  -0.016344   0.003744
    17  H    0.000108  -0.000323   0.003404   0.000791
    18  H   -0.000259  -0.001100  -0.002352  -0.000141
    19  H    0.000052   0.000339   0.000225  -0.000002
    20  C   -0.001907  -0.000888   0.015607   0.001400
    21  H   -0.000070   0.000170   0.001826  -0.000734
    22  N   -0.000617  -0.005228  -0.020321  -0.011184
    23  C   -0.009083  -0.014744  -0.006214  -0.007449
    24  H   -0.000435  -0.000275  -0.000076  -0.000022
    25  O    0.007739   0.001045  -0.001248   0.000085
    26  H    0.001045   0.004036   0.005132  -0.000570
    27  Cu  -0.001248   0.005132   0.792770   0.007423
    28  Cl   0.000085  -0.000570   0.007423   0.098593
 Mulliken charges and spin densities:
               1          2
     1  C    0.489863  -0.002259
     2  C   -0.080629  -0.003826
     3  C   -0.485677   0.001100
     4  H    0.199574   0.000081
     5  H    0.161750  -0.000151
     6  H    0.204713   0.000636
     7  N   -0.527412   0.076493
     8  H    0.284979   0.001113
     9  H    0.398992  -0.002910
    10  H    0.398200  -0.002894
    11  O   -0.426554   0.000106
    12  H    0.447176  -0.000082
    13  O   -0.485493   0.000273
    14  H    0.230391   0.000260
    15  C   -0.490279  -0.002778
    16  O   -0.395337   0.027118
    17  H    0.439834  -0.003297
    18  H    0.163880   0.000448
    19  H    0.234596   0.000009
    20  C    0.377291   0.002626
    21  H    0.404161  -0.003385
    22  N   -0.669756   0.079455
    23  C   -0.110956   0.000227
    24  H    0.435272   0.000023
    25  O   -0.391950   0.000923
    26  H    0.369103   0.001689
    27  Cu   0.318407   0.747940
    28  Cl  -0.494140   0.081062
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.489863  -0.002259
     2  C    0.204349  -0.002713
     3  C    0.080361   0.001666
     7  N    0.269780   0.070689
    11  O    0.020622   0.000024
    13  O   -0.485493   0.000273
    15  C    0.507691  -0.000371
    16  O   -0.395337   0.027118
    20  C    0.377291   0.002626
    22  N    0.174239   0.072772
    23  C   -0.110956   0.000227
    25  O    0.043322   0.000946
    27  Cu   0.318407   0.747940
    28  Cl  -0.494140   0.081062
 APT charges:
               1
     1  C    1.906472
     2  C   -0.154068
     3  C    0.132475
     4  H    0.031190
     5  H   -0.030040
     6  H    0.045331
     7  N   -0.599947
     8  H    0.121706
     9  H    0.218376
    10  H    0.277932
    11  O   -0.997870
    12  H    0.439208
    13  O   -1.347236
    14  H    0.084614
    15  C    0.091860
    16  O   -1.325374
    17  H    0.265930
    18  H   -0.026451
    19  H    0.099292
    20  C    1.844467
    21  H    0.258030
    22  N   -0.623413
    23  C   -0.337087
    24  H    0.438859
    25  O   -0.991808
    26  H    0.366834
    27  Cu   1.717414
    28  Cl  -0.906697
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    1.906472
     2  C   -0.032362
     3  C    0.178956
     7  N   -0.103639
    11  O   -0.558661
    13  O   -1.347236
    15  C    0.616149
    16  O   -1.325374
    20  C    1.844467
    22  N   -0.099453
    23  C   -0.337087
    25  O   -0.552949
    27  Cu   1.717414
    28  Cl  -0.906697
 Electronic spatial extent (au):  <R**2>=           3749.9571
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -2.6884    Y=            -11.0953    Z=             -1.4838  Tot=             11.5124
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -68.4911   YY=            -97.9834   ZZ=            -72.5645
   XY=            -10.1928   XZ=            -12.8628   YZ=             -1.5225
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             11.1886   YY=            -18.3037   ZZ=              7.1151
   XY=            -10.1928   XZ=            -12.8628   YZ=             -1.5225
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             16.3241  YYY=            -81.0418  ZZZ=             -0.8028  XYY=            -35.6645
  XXY=            -34.4093  XXZ=             -8.8920  XZZ=            -10.2513  YZZ=            -27.3562
  YYZ=            -10.6738  XYZ=            -14.6099
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -2694.5730 YYYY=          -1391.7176 ZZZZ=           -547.0569 XXXY=            -29.1857
 XXXZ=           -100.7518 YYYX=            -56.0983 YYYZ=             -7.7468 ZZZX=             35.5788
 ZZZY=            -27.8475 XXYY=           -579.4843 XXZZ=           -419.3324 YYZZ=           -251.7183
 XXYZ=              9.0059 YYXZ=             33.5592 ZZXY=              6.4103
 N-N= 1.589970790624D+03 E-N=-9.686128063319D+03  KE= 2.739503352292D+03
  Exact polarizability: 173.961   3.347 160.669 -13.015   0.720 160.537
 Approx polarizability: 153.278   2.895 146.558  -9.987   0.240 146.067
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00006      -0.07130      -0.02544      -0.02378
     2  C(13)             -0.00248      -2.79250      -0.99643      -0.93148
     3  C(13)              0.00172       1.93390       0.69006       0.64508
     4  H(1)               0.00008       0.33979       0.12124       0.11334
     5  H(1)              -0.00003      -0.13036      -0.04652      -0.04348
     6  H(1)               0.00036       1.62775       0.58082       0.54296
     7  N(14)              0.06937      22.41235       7.99728       7.47596
     8  H(1)               0.00015       0.66956       0.23892       0.22334
     9  H(1)              -0.00100      -4.44784      -1.58710      -1.48364
    10  H(1)              -0.00147      -6.57484      -2.34606      -2.19313
    11  O(17)             -0.00031       0.19031       0.06791       0.06348
    12  H(1)               0.00001       0.05890       0.02102       0.01965
    13  O(17)              0.00329      -1.99226      -0.71089      -0.66455
    14  H(1)               0.00002       0.07481       0.02669       0.02495
    15  C(13)              0.00046       0.51539       0.18390       0.17191
    16  O(17)              0.05128     -31.08396     -11.09153     -10.36849
    17  H(1)              -0.00160      -7.13745      -2.54682      -2.38080
    18  H(1)               0.00009       0.40301       0.14380       0.13443
    19  H(1)               0.00006       0.27700       0.09884       0.09240
    20  C(13)             -0.00232      -2.61120      -0.93174      -0.87100
    21  H(1)              -0.00151      -6.73118      -2.40185      -2.24528
    22  N(14)              0.06795      21.95456       7.83393       7.32325
    23  C(13)             -0.00206      -2.31590      -0.82637      -0.77250
    24  H(1)              -0.00007      -0.32517      -0.11603      -0.10846
    25  O(17)              0.00149      -0.90212      -0.32190      -0.30091
    26  H(1)               0.00074       3.28805       1.17326       1.09678
    27  Cu(63)             0.01322      15.67875       5.59457       5.22987
    28  Cl(35)             0.05180      22.71123       8.10393       7.57565
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.002183     -0.000771     -0.001411
     2   Atom        0.008432     -0.003957     -0.004475
     3   Atom        0.003015      0.000049     -0.003064
     4   Atom        0.002253     -0.001225     -0.001028
     5   Atom        0.000666      0.000963     -0.001629
     6   Atom        0.001535     -0.000483     -0.001052
     7   Atom        0.062850     -0.043024     -0.019826
     8   Atom        0.001539      0.002976     -0.004515
     9   Atom       -0.001599      0.001027      0.000572
    10   Atom        0.004650     -0.005510      0.000860
    11   Atom        0.001573     -0.000688     -0.000885
    12   Atom       -0.000318      0.000061      0.000257
    13   Atom       -0.004975     -0.000017      0.004992
    14   Atom        0.000578     -0.001276      0.000697
    15   Atom        0.000680     -0.000169     -0.000510
    16   Atom       -0.022723      0.068861     -0.046138
    17   Atom        0.008480      0.001831     -0.010311
    18   Atom       -0.001337      0.000612      0.000725
    19   Atom        0.000715     -0.000006     -0.000709
    20   Atom        0.004299     -0.006328      0.002030
    21   Atom       -0.000452     -0.012236      0.012687
    22   Atom        0.115766     -0.076481     -0.039285
    23   Atom        0.007840     -0.003624     -0.004216
    24   Atom        0.000232      0.000847     -0.001079
    25   Atom        0.000870      0.004698     -0.005569
    26   Atom        0.001248      0.001354     -0.002602
    27   Atom        1.961643     -0.321036     -1.640607
    28   Atom       -0.154803      0.370235     -0.215431
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.005638      0.003356     -0.005102
     2   Atom       -0.006244      0.001487     -0.000597
     3   Atom       -0.004243     -0.000817      0.000386
     4   Atom       -0.001395     -0.001495      0.000428
     5   Atom       -0.002409     -0.000662      0.000758
     6   Atom       -0.001459      0.000274     -0.000047
     7   Atom       -0.066984     -0.089495      0.042942
     8   Atom       -0.007025     -0.000139     -0.000746
     9   Atom       -0.004373     -0.007009      0.014979
    10   Atom        0.002961     -0.015835     -0.005101
    11   Atom       -0.001910      0.001564     -0.001525
    12   Atom       -0.001348      0.001377     -0.001636
    13   Atom       -0.011242      0.014787     -0.016712
    14   Atom        0.001176     -0.002582     -0.001199
    15   Atom        0.003105     -0.003138     -0.002647
    16   Atom        0.095270      0.052587      0.068167
    17   Atom       -0.014579     -0.003318     -0.002512
    18   Atom        0.002567     -0.002803     -0.003954
    19   Atom        0.001901     -0.001314     -0.001106
    20   Atom        0.010278     -0.001527      0.001910
    21   Atom       -0.003051     -0.010048      0.007038
    22   Atom       -0.036066     -0.091368      0.016720
    23   Atom        0.013230      0.000835      0.001585
    24   Atom        0.002410      0.001222      0.002108
    25   Atom        0.013383     -0.005873     -0.004233
    26   Atom        0.007771     -0.004797     -0.004014
    27   Atom        0.221173     -2.116347      2.189807
    28   Atom        0.227692      0.045674      0.119638
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0066    -0.887    -0.316    -0.296  0.2720  0.7687  0.5789
     1 C(13)  Bbb    -0.0030    -0.405    -0.145    -0.135  0.7026  0.2524 -0.6653
              Bcc     0.0096     1.292     0.461     0.431  0.6575 -0.5877  0.4715
 
              Baa    -0.0066    -0.880    -0.314    -0.294  0.3854  0.9227 -0.0107
     2 C(13)  Bbb    -0.0046    -0.622    -0.222    -0.208 -0.0897  0.0490  0.9948
              Bcc     0.0112     1.503     0.536     0.501  0.9184 -0.3824  0.1017
 
              Baa    -0.0032    -0.435    -0.155    -0.145  0.3534  0.3543  0.8658
     3 C(13)  Bbb    -0.0029    -0.386    -0.138    -0.129  0.4634  0.7376 -0.4910
              Bcc     0.0061     0.820     0.293     0.274  0.8126 -0.5748 -0.0965
 
              Baa    -0.0018    -0.939    -0.335    -0.313  0.4339  0.7966  0.4210
     4 H(1)   Bbb    -0.0015    -0.822    -0.293    -0.274  0.1400 -0.5212  0.8419
              Bcc     0.0033     1.761     0.628     0.587  0.8900 -0.3063 -0.3377
 
              Baa    -0.0018    -0.979    -0.349    -0.326  0.0198 -0.2457  0.9691
     5 H(1)   Bbb    -0.0016    -0.850    -0.303    -0.284  0.7414  0.6540  0.1506
              Bcc     0.0034     1.829     0.653     0.610 -0.6708  0.7155  0.1951
 
              Baa    -0.0013    -0.684    -0.244    -0.228  0.4546  0.8073 -0.3763
     6 H(1)   Bbb    -0.0010    -0.554    -0.198    -0.185  0.1104  0.3682  0.9232
              Bcc     0.0023     1.238     0.442     0.413  0.8838 -0.4612  0.0783
 
              Baa    -0.0771    -2.972    -1.061    -0.992  0.5238 -0.0426  0.8508
     7 N(14)  Bbb    -0.0754    -2.908    -1.038    -0.970  0.3420  0.9252 -0.1642
              Bcc     0.1525     5.881     2.098     1.962  0.7802 -0.3770 -0.4992
 
              Baa    -0.0053    -2.820    -1.006    -0.941  0.5668  0.5383  0.6237
     8 H(1)   Bbb    -0.0040    -2.160    -0.771    -0.721 -0.4812 -0.3982  0.7810
              Bcc     0.0093     4.980     1.777     1.661 -0.6687  0.7428 -0.0333
 
              Baa    -0.0145    -7.750    -2.765    -2.585  0.1754 -0.6570  0.7333
     9 H(1)   Bbb    -0.0044    -2.356    -0.841    -0.786  0.9140  0.3855  0.1268
              Bcc     0.0189    10.106     3.606     3.371 -0.3659  0.6480  0.6680
 
              Baa    -0.0137    -7.293    -2.602    -2.433  0.6100  0.2489  0.7523
    10 H(1)   Bbb    -0.0063    -3.346    -1.194    -1.116 -0.3258  0.9442 -0.0482
              Bcc     0.0199    10.639     3.796     3.549  0.7223  0.2157 -0.6571
 
              Baa    -0.0023     0.169     0.060     0.056  0.0857  0.7300  0.6780
    11 O(17)  Bbb    -0.0013     0.096     0.034     0.032  0.6398  0.4814 -0.5991
              Bcc     0.0037    -0.265    -0.094    -0.088  0.7638 -0.4851  0.4258
 
              Baa    -0.0015    -0.802    -0.286    -0.268  0.4999  0.7937  0.3468
    12 H(1)   Bbb    -0.0014    -0.766    -0.273    -0.256 -0.7005  0.1351  0.7007
              Bcc     0.0029     1.568     0.560     0.523  0.5093 -0.5932  0.6235
 
              Baa    -0.0157     1.138     0.406     0.380  0.7049 -0.2146 -0.6760
    13 O(17)  Bbb    -0.0137     0.989     0.353     0.330  0.5267  0.7967  0.2963
              Bcc     0.0294    -2.127    -0.759    -0.710  0.4750 -0.5649  0.6747
 
              Baa    -0.0019    -1.038    -0.370    -0.346  0.7207 -0.0256  0.6927
    14 H(1)   Bbb    -0.0018    -0.978    -0.349    -0.326 -0.2011  0.9486  0.2443
              Bcc     0.0038     2.016     0.719     0.673 -0.6634 -0.3154  0.6786
 
              Baa    -0.0031    -0.418    -0.149    -0.140  0.5452  0.1639  0.8221
    15 C(13)  Bbb    -0.0029    -0.384    -0.137    -0.128 -0.5419  0.8171  0.1965
              Bcc     0.0060     0.803     0.287     0.268  0.6396  0.5526 -0.5343
 
              Baa    -0.0896     6.480     2.312     2.162  0.7584 -0.1875 -0.6242
    16 O(17)  Bbb    -0.0742     5.372     1.917     1.792  0.4139 -0.6012  0.6836
              Bcc     0.1638   -11.853    -4.229    -3.954  0.5034  0.7768  0.3783
 
              Baa    -0.0141    -7.529    -2.687    -2.511  0.4429  0.5200  0.7304
    17 H(1)   Bbb    -0.0060    -3.219    -1.148    -1.074 -0.4347 -0.5879  0.6822
              Bcc     0.0201    10.748     3.835     3.585  0.7842 -0.6196 -0.0343
 
              Baa    -0.0034    -1.799    -0.642    -0.600  0.5060  0.4211  0.7527
    18 H(1)   Bbb    -0.0031    -1.654    -0.590    -0.552  0.7433 -0.6556 -0.1330
              Bcc     0.0065     3.452     1.232     1.152 -0.4375 -0.6268  0.6448
 
              Baa    -0.0016    -0.844    -0.301    -0.282 -0.5908  0.7976  0.1213
    19 H(1)   Bbb    -0.0015    -0.794    -0.283    -0.265  0.4006  0.1595  0.9023
              Bcc     0.0031     1.638     0.585     0.546  0.7003  0.5817 -0.4138
 
              Baa    -0.0130    -1.741    -0.621    -0.581 -0.5151  0.8421 -0.1596
    20 C(13)  Bbb     0.0024     0.323     0.115     0.108 -0.0508  0.1559  0.9865
              Bcc     0.0106     1.418     0.506     0.473  0.8556  0.5162 -0.0375
 
              Baa    -0.0141    -7.524    -2.685    -2.510  0.0403  0.9700 -0.2397
    21 H(1)   Bbb    -0.0058    -3.115    -1.111    -1.039  0.8882  0.0751  0.4533
              Bcc     0.0199    10.639     3.796     3.549 -0.4577  0.2312  0.8585
 
              Baa    -0.0830    -3.202    -1.143    -1.068  0.1419  0.9866 -0.0806
    22 N(14)  Bbb    -0.0816    -3.147    -1.123    -1.050  0.4221  0.0133  0.9065
              Bcc     0.1646     6.349     2.266     2.118  0.8954 -0.1627 -0.4145
 
              Baa    -0.0124    -1.664    -0.594    -0.555 -0.5409  0.8343 -0.1064
    23 C(13)  Bbb    -0.0042    -0.569    -0.203    -0.190 -0.1210  0.0479  0.9915
              Bcc     0.0166     2.233     0.797     0.745  0.8323  0.5492  0.0751
 
              Baa    -0.0025    -1.332    -0.475    -0.444  0.2227 -0.6296  0.7443
    24 H(1)   Bbb    -0.0016    -0.847    -0.302    -0.282  0.7884 -0.3327 -0.5174
              Bcc     0.0041     2.179     0.777     0.727  0.5734  0.7021  0.4223
 
              Baa    -0.0114     0.826     0.295     0.276  0.7587 -0.5308  0.3777
    25 O(17)  Bbb    -0.0070     0.504     0.180     0.168 -0.1193  0.4567  0.8816
              Bcc     0.0184    -1.330    -0.475    -0.444  0.6405  0.7139 -0.2832
 
              Baa    -0.0067    -3.562    -1.271    -1.188  0.7553 -0.5644  0.3333
    26 H(1)   Bbb    -0.0051    -2.720    -0.971    -0.907  0.0106  0.5189  0.8547
              Bcc     0.0118     6.282     2.241     2.095  0.6553  0.6420 -0.3979
 
              Baa    -3.8662  -547.388  -195.322  -182.589  0.3100 -0.5135  0.8001
    27 Cu(63) Bbb     0.7358   104.174    37.172    34.749  0.4552  0.8190  0.3493
              Bcc     3.1305   443.215   158.150   147.841  0.8346 -0.2559 -0.4877
 
              Baa    -0.2404   -12.583    -4.490    -4.197  0.8100 -0.1936 -0.5536
    28 Cl(35) Bbb    -0.2384   -12.478    -4.452    -4.162  0.4749 -0.3374  0.8128
              Bcc     0.4788    25.061     8.943     8.360  0.3441  0.9212  0.1814
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Mon Jul 26 15:49:19 2021, MaxMem=  4294967296 cpu:        27.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     265
 Leave Link  701 at Mon Jul 26 15:49:36 2021, MaxMem=  4294967296 cpu:       240.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 15:49:36 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 15:53:22 2021, MaxMem=  4294967296 cpu:      3555.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.05768318D+00-4.36524081D+00-5.83783679D-01
 Polarizability= 1.73961467D+02 3.34680626D+00 1.60669470D+02
                -1.30145040D+01 7.19662576D-01 1.60536716D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.023811056    0.038843474    0.001052077
      2        6          -0.075858455   -0.091888239    0.003694357
      3        6           0.048820754    0.007924472   -0.015503017
      4        1           0.001375903   -0.002049901   -0.000013979
      5        1           0.011606051   -0.004857129   -0.008937216
      6        1          -0.000391863   -0.000711592   -0.001104849
      7        7           0.005325291    0.027006109   -0.007595899
      8        1           0.003212846    0.016816809    0.020240284
      9        1          -0.001433720    0.006679633   -0.006056505
     10        1          -0.001840214    0.002928430    0.000015347
     11        8           0.007779357   -0.007090654    0.006740025
     12        1          -0.000627955   -0.000811464   -0.002800386
     13        8          -0.023333687    0.006546969    0.008050781
     14        1           0.005935369   -0.001043356    0.002311853
     15        6          -0.056839678   -0.013925372    0.057691437
     16        8           0.018804079    0.009186723   -0.021480465
     17        1          -0.003453563   -0.001255549    0.000711536
     18        1           0.009911407   -0.013670007    0.032163084
     19        1           0.001825308    0.000186420    0.001221278
     20        6          -0.029249692    0.020795546    0.009585001
     21        1           0.000395582    0.002346639    0.000228546
     22        7           0.002130027   -0.002385118    0.001466612
     23        6           0.038753572   -0.011059663   -0.043870278
     24        1           0.001379114   -0.001248228    0.002308545
     25        8          -0.005002769   -0.009425447   -0.005693804
     26        1           0.017232086    0.019917067   -0.033831045
     27       29          -0.000043870    0.002592539   -0.000392136
     28       17          -0.000222335   -0.000349113   -0.000201184
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.091888239 RMS     0.021165876
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jul 26 15:53:22 2021, MaxMem=  4294967296 cpu:         4.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.050886006 RMS     0.011520319
 Search for a local minimum.
 Step number   1 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .11520D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---   -0.00572  -0.00421  -0.00192   0.00163   0.00297
     Eigenvalues ---    0.00508   0.00549   0.01058   0.01119   0.01190
     Eigenvalues ---    0.01392   0.01799   0.01882   0.02015   0.02177
     Eigenvalues ---    0.02522   0.03014   0.03281   0.03865   0.04094
     Eigenvalues ---    0.04168   0.04372   0.04716   0.04964   0.05422
     Eigenvalues ---    0.05620   0.05697   0.05767   0.06064   0.06655
     Eigenvalues ---    0.06872   0.07041   0.07969   0.08211   0.08498
     Eigenvalues ---    0.09766   0.09874   0.10609   0.12190   0.12539
     Eigenvalues ---    0.13381   0.13783   0.13868   0.14936   0.15362
     Eigenvalues ---    0.15920   0.16233   0.16973   0.17122   0.18038
     Eigenvalues ---    0.20699   0.21612   0.24036   0.24802   0.26325
     Eigenvalues ---    0.27683   0.31797   0.32196   0.33527   0.34723
     Eigenvalues ---    0.35618   0.36425   0.36563   0.37144   0.37197
     Eigenvalues ---    0.40840   0.42201   0.46161   0.47482   0.47707
     Eigenvalues ---    0.47779   0.52508   0.53299   0.55467   0.55886
     Eigenvalues ---    0.69690   0.80744   0.88770
 Eigenvalue     1 is  -5.72D-03 should be greater than     0.000000 Eigenvector:
                          D41       D33       D31       D27       D37
   1                   -0.34726   0.23196   0.21644   0.21066   0.20747
                          D35       R18       D29       A54       D66
   1                    0.20501   0.19302   0.18930  -0.18430   0.18259
 Eigenvalue     2 is  -4.21D-03 should be greater than     0.000000 Eigenvector:
                          R18       D58       D55       D33       D52
   1                   -0.28680  -0.27827  -0.25955  -0.23909  -0.23280
                          D47       R27       D37       D44       D31
   1                    0.22334   0.21188  -0.21169   0.21100   0.17426
 Eigenvalue     3 is  -1.92D-03 should be greater than     0.000000 Eigenvector:
                          D16       D17       D15       D13       D10
   1                   -0.36469  -0.35415  -0.34426  -0.32386  -0.31464
                          D14       D11       D12       D9        D24
   1                   -0.31332  -0.30409  -0.30343  -0.29421   0.06318
 RFO step:  Lambda=-8.96599966D-02 EMin=-5.71627199D-03
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.398
 Iteration  1 RMS(Cart)=  0.07594736 RMS(Int)=  0.00257185
 Iteration  2 RMS(Cart)=  0.00542437 RMS(Int)=  0.00095847
 Iteration  3 RMS(Cart)=  0.00000966 RMS(Int)=  0.00095845
 Iteration  4 RMS(Cart)=  0.00000002 RMS(Int)=  0.00095845
 ITry= 1 IFail=0 DXMaxC= 3.46D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85951  -0.00709   0.00000  -0.02254  -0.02254   2.83698
    R2        2.47344   0.01088   0.00000   0.00512   0.00512   2.47855
    R3        2.29369   0.02529   0.00000   0.01073   0.01073   2.30442
    R4        2.87544   0.05089   0.00000   0.02251   0.02251   2.89795
    R5        2.78179   0.01638   0.00000   0.00782   0.00782   2.78961
    R6        2.29341  -0.01864   0.00000  -0.02665  -0.02665   2.26676
    R7        2.04982  -0.00035   0.00000  -0.00002  -0.00002   2.04980
    R8        2.05289   0.00159   0.00000  -0.00429  -0.00429   2.04860
    R9        2.04709  -0.00081   0.00000  -0.00024  -0.00024   2.04685
   R10        1.91300  -0.00094   0.00000  -0.00180  -0.00180   1.91120
   R11        1.90856   0.00139   0.00000   0.00055   0.00055   1.90910
   R12        3.81257   0.00002   0.00000  -0.00182  -0.00182   3.81075
   R13        1.81965  -0.00174   0.00000  -0.00094  -0.00094   1.81871
   R14        2.04994  -0.00065   0.00000   0.00338   0.00338   2.05332
   R15        2.05173   0.01986   0.00000  -0.01116  -0.01116   2.04057
   R16        2.04774  -0.00144   0.00000   0.00054   0.00054   2.04828
   R17        2.88644   0.04893   0.00000   0.01435   0.01646   2.90290
   R18        2.27951   0.04948   0.00000   0.19980   0.19675   2.47626
   R19        2.30752   0.02409   0.00000   0.00992   0.00977   2.31729
   R20        3.92573  -0.00177   0.00000   0.00426   0.00303   3.92876
   R21        1.91019  -0.00005   0.00000   0.00047   0.00047   1.91066
   R22        2.84826  -0.00245   0.00000  -0.02934  -0.02835   2.81991
   R23        2.45657   0.01058   0.00000   0.00827   0.00827   2.46484
   R24        1.90899   0.00075   0.00000   0.00060   0.00060   1.90959
   R25        2.78149   0.00207   0.00000  -0.00957  -0.00854   2.77294
   R26        3.82874   0.00097   0.00000  -0.00278  -0.00290   3.82584
   R27        2.33920  -0.00771   0.00000  -0.11657  -0.11594   2.22326
   R28        1.82115  -0.00068   0.00000  -0.00079  -0.00079   1.82035
   R29        4.30859  -0.00045   0.00000  -0.00666  -0.00666   4.30194
    A1        1.98696  -0.00160   0.00000   0.00043   0.00041   1.98737
    A2        2.14756   0.00161   0.00000   0.00278   0.00276   2.15032
    A3        2.14800   0.00001   0.00000  -0.00287  -0.00289   2.14511
    A4        1.98504   0.02380   0.00000   0.05578   0.05436   2.03939
    A5        1.88603  -0.00546   0.00000   0.01784   0.01511   1.90114
    A6        1.11037   0.00409   0.00000   0.02232   0.02150   1.13187
    A7        1.97617   0.01131   0.00000   0.02550   0.02309   1.99926
    A8        1.23745   0.02154   0.00000   0.05864   0.05781   1.29526
    A9        1.48401   0.00873   0.00000   0.02978   0.02927   1.51329
   A10        1.90764  -0.00086   0.00000   0.00137   0.00137   1.90901
   A11        1.93961   0.02159   0.00000   0.00541   0.00541   1.94502
   A12        1.92945  -0.00262   0.00000  -0.00349  -0.00349   1.92596
   A13        1.89699  -0.00987   0.00000  -0.00413  -0.00413   1.89286
   A14        1.89354  -0.00136   0.00000  -0.00300  -0.00300   1.89054
   A15        1.89574  -0.00754   0.00000   0.00361   0.00361   1.89935
   A16        1.91798   0.00821   0.00000   0.00513   0.00516   1.92315
   A17        1.90653   0.00449   0.00000   0.00830   0.00826   1.91479
   A18        1.96824  -0.01230   0.00000  -0.02537  -0.02536   1.94287
   A19        1.85620  -0.00383   0.00000  -0.00103  -0.00109   1.85512
   A20        1.88330   0.00157   0.00000   0.01090   0.01091   1.89420
   A21        1.92817   0.00237   0.00000   0.00348   0.00347   1.93165
   A22        1.92389  -0.00193   0.00000  -0.00337  -0.00337   1.92052
   A23        1.90190  -0.01149   0.00000   0.00656   0.00606   1.90796
   A24        1.89121  -0.00093   0.00000  -0.01478  -0.01587   1.87534
   A25        1.90556   0.00567   0.00000   0.02056   0.02121   1.92677
   A26        2.55671  -0.00962   0.00000   0.01819   0.01623   2.57294
   A27        1.90393  -0.00692   0.00000   0.00522   0.00494   1.90887
   A28        1.93582   0.01854   0.00000  -0.00467  -0.00421   1.93161
   A29        1.12097   0.03399   0.00000   0.07486   0.07391   1.19488
   A30        1.92473  -0.00541   0.00000  -0.01298  -0.01236   1.91237
   A31        1.82652   0.00741   0.00000  -0.01722  -0.01925   1.80727
   A32        1.98041  -0.00400   0.00000  -0.01503  -0.01563   1.96478
   A33        2.13485   0.00236   0.00000   0.00038   0.00191   2.13676
   A34        2.14747  -0.00547   0.00000  -0.00587  -0.00663   2.14083
   A35        2.00052   0.00309   0.00000   0.00541   0.00463   2.00515
   A36        1.84524   0.00063   0.00000   0.00177   0.00193   1.84717
   A37        1.93063  -0.00127   0.00000   0.00604   0.00582   1.93645
   A38        1.86301  -0.00513   0.00000   0.01074   0.01052   1.87353
   A39        1.93062  -0.00395   0.00000  -0.00291  -0.00347   1.92715
   A40        1.92768   0.00211   0.00000   0.00591   0.00508   1.93275
   A41        1.96200   0.00718   0.00000  -0.01963  -0.01817   1.94383
   A42        1.91698   0.01836   0.00000   0.08285   0.08119   1.99817
   A43        1.94484   0.00396   0.00000   0.04074   0.03590   1.98074
   A44        1.86938  -0.00658   0.00000   0.01566   0.01247   1.88184
   A45        1.18139   0.01337   0.00000   0.02825   0.02696   1.20835
   A46        1.72715  -0.00411   0.00000   0.01048   0.00885   1.73600
   A47        1.93911  -0.00130   0.00000  -0.00636  -0.00636   1.93276
   A48        1.57801  -0.00029   0.00000   0.00781   0.00808   1.58609
   A49        1.66095   0.00184   0.00000   0.01048   0.01013   1.67108
   A50        1.39739  -0.00059   0.00000   0.00273   0.00184   1.39923
   A51        2.75606  -0.00253   0.00000   0.00326   0.00295   2.75901
   A52        1.66195  -0.00007   0.00000   0.00004   0.00072   1.66267
   A53        2.97540  -0.00088   0.00000   0.01053   0.00992   2.98532
   A54        3.06844  -0.00258   0.00000  -0.05575  -0.05589   3.01254
    D1        0.70240  -0.01595   0.00000  -0.05805  -0.05850   0.64390
    D2        2.91234   0.01207   0.00000   0.03050   0.03102   2.94336
    D3        1.60820  -0.00374   0.00000  -0.00542  -0.00550   1.60270
    D4       -2.47755  -0.01517   0.00000  -0.04872  -0.04916  -2.52671
    D5       -0.26760   0.01284   0.00000   0.03983   0.04036  -0.22725
    D6       -1.57175  -0.00297   0.00000   0.00391   0.00384  -1.56791
    D7        3.08470   0.00225   0.00000   0.01244   0.01242   3.09712
    D8       -0.01853   0.00144   0.00000   0.00296   0.00298  -0.01556
    D9       -3.11830   0.01105   0.00000   0.08332   0.08400  -3.03430
   D10        1.07124   0.01032   0.00000   0.08417   0.08484   1.15608
   D11       -1.03522   0.00724   0.00000   0.07835   0.07903  -0.95619
   D12        1.00303  -0.01009   0.00000  -0.00710  -0.00766   0.99538
   D13       -1.09061  -0.01081   0.00000  -0.00626  -0.00681  -1.09743
   D14        3.08611  -0.01390   0.00000  -0.01207  -0.01262   3.07349
   D15        2.32279   0.00641   0.00000   0.04744   0.04732   2.37011
   D16        0.22915   0.00569   0.00000   0.04828   0.04816   0.27731
   D17       -1.87732   0.00260   0.00000   0.04247   0.04235  -1.83496
   D18       -1.53819  -0.01524   0.00000  -0.02787  -0.02776  -1.56595
   D19        2.71483  -0.01788   0.00000  -0.03433  -0.03424   2.68059
   D20        0.56370  -0.01569   0.00000  -0.02731  -0.02719   0.53651
   D21        0.67691   0.01994   0.00000   0.07781   0.07778   0.75470
   D22       -1.35325   0.01731   0.00000   0.07134   0.07130  -1.28195
   D23        2.77880   0.01949   0.00000   0.07837   0.07835   2.85715
   D24       -0.48810  -0.00550   0.00000   0.00402   0.00395  -0.48415
   D25       -2.51826  -0.00814   0.00000  -0.00244  -0.00254  -2.52080
   D26        1.61379  -0.00595   0.00000   0.00458   0.00452   1.61831
   D27       -2.12541  -0.00152   0.00000   0.04693   0.04706  -2.07835
   D28        1.38969   0.00071   0.00000   0.03886   0.03880   1.42849
   D29       -0.00375   0.00206   0.00000   0.04476   0.04482   0.04107
   D30       -2.77184   0.00429   0.00000   0.03669   0.03656  -2.73528
   D31        2.01872  -0.00034   0.00000   0.05165   0.05174   2.07046
   D32       -0.74936   0.00189   0.00000   0.04357   0.04348  -0.70588
   D33       -3.09621   0.00520   0.00000   0.12418   0.12655  -2.96967
   D34        1.11834  -0.00090   0.00000   0.02606   0.02443   1.14277
   D35        1.09095   0.00422   0.00000   0.10574   0.10782   1.19877
   D36       -0.97768  -0.00187   0.00000   0.00762   0.00571  -0.97197
   D37       -1.02015   0.00429   0.00000   0.11091   0.11251  -0.90764
   D38       -3.08878  -0.00180   0.00000   0.01280   0.01040  -3.07838
   D39       -0.00443  -0.00070   0.00000   0.04378   0.04343   0.03900
   D40       -3.11605   0.00032   0.00000   0.04733   0.04686  -3.06919
   D41        2.88577  -0.00359   0.00000  -0.10269  -0.10264   2.78313
   D42       -0.18266  -0.00101   0.00000  -0.04695  -0.04675  -0.22941
   D43       -1.56649  -0.00095   0.00000  -0.05190  -0.05153  -1.61803
   D44       -1.84629  -0.00946   0.00000  -0.11292  -0.11410  -1.96039
   D45        0.26835   0.00194   0.00000  -0.00625  -0.00637   0.26198
   D46       -1.35227   0.00008   0.00000  -0.01991  -0.01943  -1.37170
   D47        1.26767  -0.01054   0.00000  -0.11637  -0.11747   1.15021
   D48       -2.90088   0.00086   0.00000  -0.00970  -0.00973  -2.91061
   D49        1.76169  -0.00100   0.00000  -0.02336  -0.02279   1.73890
   D50        0.01681   0.00192   0.00000   0.02016   0.02024   0.03705
   D51       -3.09692   0.00286   0.00000   0.02353   0.02345  -3.07347
   D52       -2.50065   0.01362   0.00000   0.10757   0.10856  -2.39209
   D53        1.68561  -0.00697   0.00000  -0.02742  -0.02694   1.65867
   D54        2.89499   0.00559   0.00000   0.00582   0.00455   2.89953
   D55       -0.46207   0.01120   0.00000   0.11166   0.11237  -0.34971
   D56       -2.55900  -0.00940   0.00000  -0.02332  -0.02313  -2.58214
   D57       -1.34962   0.00316   0.00000   0.00992   0.00835  -1.34127
   D58        1.70182   0.01624   0.00000   0.10282   0.10335   1.80517
   D59       -0.39512  -0.00436   0.00000  -0.03216  -0.03215  -0.42726
   D60        0.81426   0.00820   0.00000   0.00108  -0.00066   0.81360
   D61       -1.79408   0.00547   0.00000   0.03595   0.03601  -1.75807
   D62        0.96739   0.00299   0.00000   0.03878   0.03853   1.00591
   D63        2.49124   0.00648   0.00000   0.02504   0.02528   2.51653
   D64       -1.03048   0.00400   0.00000   0.02787   0.02781  -1.00267
   D65        0.32572   0.00482   0.00000   0.03872   0.03912   0.36484
   D66        3.08718   0.00233   0.00000   0.04155   0.04164   3.12883
         Item               Value     Threshold  Converged?
 Maximum Force            0.050886     0.000450     NO 
 RMS     Force            0.011520     0.000300     NO 
 Maximum Displacement     0.346339     0.001800     NO 
 RMS     Displacement     0.077755     0.001200     NO 
 Predicted change in Energy=-4.202095D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 15:53:23 2021, MaxMem=  4294967296 cpu:        12.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.812437   -1.023093    0.843363
      2          6           0        2.531380   -0.473544   -0.354514
      3          6           0        3.608871   -1.364478   -0.984569
      4          1           0        4.121389   -0.812274   -1.764946
      5          1           0        3.178180   -2.257727   -1.422543
      6          1           0        4.338424   -1.657406   -0.239481
      7          7           0        1.536952    0.054602   -1.309156
      8          1           0        2.015722   -1.544397   -0.516419
      9          1           0        1.249524   -0.671888   -1.951384
     10          1           0        1.957225    0.780544   -1.872176
     11          8           0        2.576652   -1.726081    1.644651
     12          1           0        2.071865   -2.016883    2.410728
     13          8           0        0.633283   -0.810449    1.070146
     14          1           0       -3.248831   -0.429017    2.567466
     15          6           0       -2.803499   -0.978785    1.742803
     16          8           0       -1.299655   -0.630764   -1.340493
     17          1           0       -2.266632    1.887160    0.232361
     18          1           0       -1.815187   -1.309029    2.026000
     19          1           0       -3.430126   -1.842339    1.551864
     20          6           0       -2.362184   -0.828199   -0.761051
     21          1           0       -1.679454    1.258467    1.596533
     22          7           0       -1.845343    1.054188    0.620888
     23          6           0       -2.741717   -0.099569    0.484662
     24          1           0       -2.899081   -2.189948   -1.934273
     25          8           0       -3.229676   -1.714870   -1.164250
     26          1           0       -1.980951   -0.964818    0.722843
     27         29           0       -0.097833    0.750142   -0.355100
     28         17           0        0.792308    2.777505    0.173900
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.501264   0.000000
     3  C    2.585547   1.533531   0.000000
     4  H    3.489840   2.152250   1.084709   0.000000
     5  H    2.919573   2.177692   1.084071   1.759606   0.000000
     6  H    2.820552   2.163369   1.083148   1.757383   1.762438
     7  N    2.422944   1.476200   2.532191   2.763790   2.837842
     8  H    1.470405   1.199518   1.670227   2.555123   1.637439
     9  H    2.872425   2.057301   2.642145   2.881332   2.552306
    10  H    3.263162   2.050778   2.849018   2.689270   3.305146
    11  O    1.311595   2.359568   2.847636   3.853130   3.170515
    12  H    1.873914   3.199940   3.783656   4.804985   3.996987
    13  O    1.219447   2.397068   3.658268   4.494956   3.845076
    14  H    5.379767   6.476944   7.779467   8.557851   7.782726
    15  C    4.702958   5.754559   6.978954   7.764412   6.887350
    16  O    3.822076   3.959002   4.975805   5.440663   4.764949
    17  H    5.047940   5.379430   6.824632   7.216855   7.040225
    18  H    3.826231   5.025688   6.203790   7.061230   6.142165
    19  H    5.353279   6.406827   7.497287   8.311897   7.258743
    20  C    4.476560   4.923212   5.999254   6.560851   5.759926
    21  H    4.238641   4.953541   6.442694   7.016928   6.713795
    22  N    4.212356   4.737202   6.178664   6.691620   6.354540
    23  C    4.660674   5.352535   6.639925   7.257473   6.583332
    24  H    5.592425   5.910295   6.628482   7.156371   6.099144
    25  O    5.471011   5.948641   6.849874   7.430589   6.435994
    26  H    3.795749   4.665102   5.858420   6.591730   5.735061
    27  Cu   2.868764   2.900030   4.313642   4.714938   4.573726
    28  Cl   3.991665   3.724636   5.141119   5.265778   5.796083
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.453031   0.000000
     8  H    2.341882   1.847823   0.000000
     9  H    3.666491   1.011365   1.845929   0.000000
    10  H    3.778809   1.010254   2.691998   1.617614   0.000000
    11  O    2.580409   3.602331   2.240062   3.975432   4.362905
    12  H    3.505727   4.291238   2.965567   4.638241   5.116836
    13  O    4.020016   2.688124   2.228678   3.086842   3.597407
    14  H    8.182563   6.177848   6.202414   6.380768   6.948128
    15  C    7.442919   5.405724   5.352466   5.492559   6.231196
    16  O    5.835593   2.918397   3.536318   2.621677   3.589114
    17  H    7.510882   4.494641   5.538485   4.866295   4.847127
    18  H    6.566636   4.921341   4.603820   5.061422   5.813191
    19  H    7.974552   6.037854   5.832994   5.961696   6.901240
    20  C    6.771836   4.035222   4.442842   3.806016   4.741302
    21  H    6.934559   4.498621   5.096562   4.989279   5.048345
    22  N    6.806758   4.020468   4.791027   4.378827   4.555192
    23  C    7.285577   4.642043   5.071777   4.710826   5.330042
    24  H    7.452342   5.010705   5.155806   4.417661   5.693100
    25  O    7.624607   5.086528   5.288000   4.665900   5.799327
    26  H    6.429638   4.188541   4.224343   4.203959   5.028881
    27  Cu   5.048765   2.016562   3.123788   2.526988   2.554547
    28  Cl   5.693352   3.188754   4.544461   4.077278   3.087283
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.962418   0.000000
    13  O    2.223763   2.306981   0.000000
    14  H    6.039058   5.554790   4.178309   0.000000
    15  C    5.432689   5.029210   3.506034   1.086570   0.000000
    16  O    5.013638   5.230691   3.095111   4.371743   3.448098
    17  H    6.205439   6.229719   4.048269   3.432507   3.283794
    18  H    4.428049   3.969666   2.675303   1.767185   1.079825
    19  H    6.008620   5.571357   4.219969   1.749799   1.083903
    20  C    5.566480   5.579780   3.510900   3.467639   2.546904
    21  H    5.198488   5.046110   3.147419   2.500651   2.508020
    22  N    5.322784   5.289567   3.134053   2.821142   2.511918
    23  C    5.681212   5.527784   3.498395   2.168818   1.536150
    24  H    6.558013   6.604490   4.838093   4.846530   3.872588
    25  O    6.450077   6.401407   4.553345   3.947086   3.028928
    26  H    4.711793   4.514544   2.641717   2.301573   1.310381
    27  Cu   4.157350   4.473681   2.236358   4.456523   3.835494
    28  Cl   5.062537   5.443053   3.701616   5.686980   5.431482
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.122316   0.000000
    18  H    3.472621   3.692773   0.000000
    19  H    3.791114   4.123587   1.765574   0.000000
    20  C    1.226255   2.892953   2.880635   2.741998   0.000000
    21  H    3.512772   1.612762   2.606703   3.561158   3.221568
    22  N    2.642699   1.011079   2.749554   3.430470   2.391708
    23  C    2.385981   2.058265   2.167251   2.156403   1.492230
    24  H    2.311232   4.660161   4.199358   3.543443   1.875917
    25  O    2.220659   3.981532   3.513286   2.726482   1.304338
    26  H    2.198434   2.907914   1.358005   1.886114   1.538163
    27  Cu   2.079009   2.518255   3.585963   4.632671   2.789846
    28  Cl   4.276212   3.186415   5.189323   6.408642   4.881194
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.010511   0.000000
    23  C    2.051566   1.467379   0.000000
    24  H    5.083861   4.261881   3.200889   0.000000
    25  O    4.343483   3.573623   2.359282   0.963289   0.000000
    26  H    2.407744   2.026122   1.176500   3.066622   2.383907
    27  Cu   2.562965   2.024546   2.901264   4.357167   4.066872
    28  Cl   3.231249   3.182266   4.567654   6.538068   6.176442
                   26         27         28
    26  H    0.000000
    27  Cu   2.765715   0.000000
    28  Cl   4.690126   2.276487   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.66D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.780411   -1.058425    0.870865
      2          6           0        2.535476   -0.470342   -0.285781
      3          6           0        3.619236   -1.348097   -0.923534
      4          1           0        4.157320   -0.771464   -1.668218
      5          1           0        3.190461   -2.218307   -1.407367
      6          1           0        4.326388   -1.678644   -0.172613
      7          7           0        1.571386    0.106565   -1.243317
      8          1           0        2.012840   -1.527929   -0.503048
      9          1           0        1.292797   -0.590617   -1.920948
     10          1           0        2.013544    0.849270   -1.766288
     11          8           0        2.516447   -1.801306    1.662483
     12          1           0        1.989217   -2.116283    2.403474
     13          8           0        0.598162   -0.841280    1.076259
     14          1           0       -3.316680   -0.474414    2.489655
     15          6           0       -2.856264   -0.996293    1.655213
     16          8           0       -1.270575   -0.544174   -1.373080
     17          1           0       -2.250758    1.920674    0.273923
     18          1           0       -1.879050   -1.348875    1.949766
     19          1           0       -3.486895   -1.844327    1.414406
     20          6           0       -2.349582   -0.752040   -0.828803
     21          1           0       -1.705283    1.231839    1.626315
     22          7           0       -1.848350    1.068189    0.639460
     23          6           0       -2.753089   -0.068842    0.434990
     24          1           0       -2.870694   -2.060084   -2.068371
     25          8           0       -3.215810   -1.612001   -1.288600
     26          1           0       -2.007834   -0.951565    0.657584
     27         29           0       -0.079794    0.782740   -0.303681
     28         17           0        0.817910    2.777195    0.327723
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6499534      0.3895352      0.3234566
 Leave Link  202 at Mon Jul 26 15:53:23 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1592.9012487355 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2080
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.12D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     129
 GePol: Fraction of low-weight points (<1% of avg)   =       6.20%
 GePol: Cavity surface area                          =    285.456 Ang**2
 GePol: Cavity volume                                =    299.876 Ang**3
 Leave Link  301 at Mon Jul 26 15:53:23 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.55D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.85D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 15:53:24 2021, MaxMem=  4294967296 cpu:        13.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 15:53:24 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30269.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999768   -0.016647    0.010269    0.009028 Ang=  -2.47 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2747.76477611742    
 Leave Link  401 at Mon Jul 26 15:53:31 2021, MaxMem=  4294967296 cpu:        96.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 900000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    12979200.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.00D-15 for   2080.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.62D-15 for   1391    443.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.00D-15 for   2080.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.07D-10 for   1485   1456.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.89D-15 for    368.
 Iteration    2 A*A^-1 deviation from orthogonality  is 1.82D-15 for   1829   1572.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.22D-15 for   2073.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.05D-16 for   1208   1183.
 E= -2747.26687176060    
 DIIS: error= 9.50D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.26687176060     IErMin= 1 ErrMin= 9.50D-03
 ErrMax= 9.50D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-01 BMatP= 1.15D-01
 IDIUse=3 WtCom= 9.05D-01 WtEn= 9.50D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.443 Goal=   None    Shift=    0.000
 Gap=     0.448 Goal=   None    Shift=    0.000
 GapD=    0.443 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=5.57D-03 MaxDP=6.85D-01              OVMax= 4.41D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.40D-03    CP:  9.85D-01
 E= -2747.29351501288     Delta-E=       -0.026643252274 Rises=F Damp=F
 DIIS: error= 7.43D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.29351501288     IErMin= 2 ErrMin= 7.43D-04
 ErrMax= 7.43D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-03 BMatP= 1.15D-01
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.43D-03
 Coeff-Com: -0.496D-01 0.105D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.492D-01 0.105D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=7.74D-04 MaxDP=7.53D-02 DE=-2.66D-02 OVMax= 1.94D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  7.32D-04    CP:  9.85D-01  1.05D+00
 E= -2747.29454409675     Delta-E=       -0.001029083873 Rises=F Damp=F
 DIIS: error= 4.71D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.29454409675     IErMin= 3 ErrMin= 4.71D-04
 ErrMax= 4.71D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-03 BMatP= 2.83D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.71D-03
 Coeff-Com: -0.428D-01 0.472D+00 0.571D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.426D-01 0.470D+00 0.573D+00
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=4.13D-04 MaxDP=4.60D-02 DE=-1.03D-03 OVMax= 4.30D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.93D-04    CP:  9.82D-01  1.05D+00  7.90D-01
 E= -2747.29489656764     Delta-E=       -0.000352470891 Rises=F Damp=F
 DIIS: error= 1.67D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.29489656764     IErMin= 4 ErrMin= 1.67D-04
 ErrMax= 1.67D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-04 BMatP= 1.81D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.67D-03
 Coeff-Com: -0.501D-02-0.309D-01 0.189D+00 0.847D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.501D-02-0.308D-01 0.189D+00 0.847D+00
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.279 Goal=   None    Shift=    0.000
 RMSDP=2.14D-04 MaxDP=2.02D-02 DE=-3.52D-04 OVMax= 2.98D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.15D-04    CP:  9.84D-01  1.06D+00  9.72D-01  8.47D-01
 E= -2747.29493496773     Delta-E=       -0.000038400086 Rises=F Damp=F
 DIIS: error= 8.19D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.29493496773     IErMin= 5 ErrMin= 8.19D-05
 ErrMax= 8.19D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-05 BMatP= 1.53D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.136D-02-0.571D-01 0.395D-01 0.441D+00 0.576D+00
 Coeff:      0.136D-02-0.571D-01 0.395D-01 0.441D+00 0.576D+00
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=1.12D-04 MaxDP=1.20D-02 DE=-3.84D-05 OVMax= 9.42D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.38D-05    CP:  9.83D-01  1.06D+00  9.47D-01  1.04D+00  6.00D-01
 E= -2747.29494397627     Delta-E=       -0.000009008545 Rises=F Damp=F
 DIIS: error= 3.32D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.29494397627     IErMin= 6 ErrMin= 3.32D-05
 ErrMax= 3.32D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-06 BMatP= 3.93D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.963D-03-0.189D-01-0.816D-02 0.849D-01 0.218D+00 0.723D+00
 Coeff:      0.963D-03-0.189D-01-0.816D-02 0.849D-01 0.218D+00 0.723D+00
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=3.20D-05 MaxDP=4.03D-03 DE=-9.01D-06 OVMax= 7.11D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.54D-05    CP:  9.83D-01  1.06D+00  9.71D-01  1.04D+00  7.89D-01
                    CP:  9.03D-01
 E= -2747.29494615653     Delta-E=       -0.000002180258 Rises=F Damp=F
 DIIS: error= 2.79D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.29494615653     IErMin= 7 ErrMin= 2.79D-05
 ErrMax= 2.79D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-06 BMatP= 3.66D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.855D-04 0.905D-02-0.205D-01-0.104D+00-0.668D-01 0.387D+00
 Coeff-Com:  0.794D+00
 Coeff:      0.855D-04 0.905D-02-0.205D-01-0.104D+00-0.668D-01 0.387D+00
 Coeff:      0.794D+00
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=2.67D-05 MaxDP=2.94D-03 DE=-2.18D-06 OVMax= 8.89D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  9.05D-06    CP:  9.83D-01  1.06D+00  9.68D-01  1.08D+00  7.50D-01
                    CP:  1.26D+00  1.12D+00
 E= -2747.29494817844     Delta-E=       -0.000002021909 Rises=F Damp=F
 DIIS: error= 2.43D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.29494817844     IErMin= 8 ErrMin= 2.43D-05
 ErrMax= 2.43D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.71D-07 BMatP= 1.79D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.282D-03 0.699D-02 0.121D-02-0.339D-01-0.708D-01-0.197D+00
 Coeff-Com:  0.112D+00 0.118D+01
 Coeff:     -0.282D-03 0.699D-02 0.121D-02-0.339D-01-0.708D-01-0.197D+00
 Coeff:      0.112D+00 0.118D+01
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=1.49D-05 MaxDP=1.99D-03 DE=-2.02D-06 OVMax= 1.11D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.62D-06    CP:  9.83D-01  1.06D+00  9.72D-01  1.09D+00  8.00D-01
                    CP:  1.35D+00  1.61D+00  1.72D+00
 E= -2747.29495013491     Delta-E=       -0.000001956470 Rises=F Damp=F
 DIIS: error= 1.98D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.29495013491     IErMin= 9 ErrMin= 1.98D-05
 ErrMax= 1.98D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-07 BMatP= 8.71D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.238D-03-0.564D-02 0.218D-01 0.863D-01 0.275D-01-0.475D+00
 Coeff-Com: -0.761D+00 0.533D+00 0.157D+01
 Coeff:     -0.238D-03-0.564D-02 0.218D-01 0.863D-01 0.275D-01-0.475D+00
 Coeff:     -0.761D+00 0.533D+00 0.157D+01
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=3.35D-05 MaxDP=3.57D-03 DE=-1.96D-06 OVMax= 2.06D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.25D-06    CP:  9.82D-01  1.06D+00  9.73D-01  1.11D+00  7.90D-01
                    CP:  1.61D+00  2.30D+00  3.00D+00  2.36D+00
 E= -2747.29495274332     Delta-E=       -0.000002608409 Rises=F Damp=F
 DIIS: error= 1.21D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.29495274332     IErMin=10 ErrMin= 1.21D-05
 ErrMax= 1.21D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-07 BMatP= 6.04D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.171D-03-0.905D-02 0.726D-02 0.604D-01 0.703D-01 0.206D-01
 Coeff-Com: -0.419D+00-0.899D+00 0.639D+00 0.153D+01
 Coeff:      0.171D-03-0.905D-02 0.726D-02 0.604D-01 0.703D-01 0.206D-01
 Coeff:     -0.419D+00-0.899D+00 0.639D+00 0.153D+01
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=4.23D-05 MaxDP=4.90D-03 DE=-2.61D-06 OVMax= 2.46D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.28D-05    CP:  9.82D-01  1.05D+00  9.72D-01  1.13D+00  7.78D-01
                    CP:  1.88D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.29495412181     Delta-E=       -0.000001378492 Rises=F Damp=F
 DIIS: error= 2.96D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.29495412181     IErMin=11 ErrMin= 2.96D-06
 ErrMax= 2.96D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-08 BMatP= 2.43D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.631D-04-0.532D-03-0.179D-02-0.444D-02 0.623D-02 0.828D-01
 Coeff-Com:  0.492D-01-0.223D+00-0.134D+00 0.225D+00 0.100D+01
 Coeff:      0.631D-04-0.532D-03-0.179D-02-0.444D-02 0.623D-02 0.828D-01
 Coeff:      0.492D-01-0.223D+00-0.134D+00 0.225D+00 0.100D+01
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=6.19D-06 MaxDP=8.14D-04 DE=-1.38D-06 OVMax= 4.27D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.11D-06    CP:  9.82D-01  1.05D+00  9.72D-01  1.13D+00  7.89D-01
                    CP:  1.91D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.34D+00
 E= -2747.29495417632     Delta-E=       -0.000000054507 Rises=F Damp=F
 DIIS: error= 1.82D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.29495417632     IErMin=12 ErrMin= 1.82D-06
 ErrMax= 1.82D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.62D-09 BMatP= 2.02D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.110D-04 0.131D-02-0.162D-02-0.108D-01-0.115D-01 0.282D-01
 Coeff-Com:  0.624D-01 0.912D-01-0.148D+00-0.162D+00 0.283D+00 0.868D+00
 Coeff:     -0.110D-04 0.131D-02-0.162D-02-0.108D-01-0.115D-01 0.282D-01
 Coeff:      0.624D-01 0.912D-01-0.148D+00-0.162D+00 0.283D+00 0.868D+00
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=5.20D-06 MaxDP=5.87D-04 DE=-5.45D-08 OVMax= 8.94D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.28D-06    CP:  9.82D-01  1.05D+00  9.72D-01  1.13D+00  7.81D-01
                    CP:  1.93D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.42D+00  1.39D+00
 E= -2747.29495418376     Delta-E=       -0.000000007449 Rises=F Damp=F
 DIIS: error= 1.42D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.29495418376     IErMin=13 ErrMin= 1.42D-06
 ErrMax= 1.42D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-09 BMatP= 6.62D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.133D-04 0.422D-03-0.997D-04-0.167D-02-0.461D-02-0.316D-02
 Coeff-Com:  0.425D-03 0.711D-01-0.215D-01-0.778D-01-0.116D+00 0.189D+00
 Coeff-Com:  0.964D+00
 Coeff:     -0.133D-04 0.422D-03-0.997D-04-0.167D-02-0.461D-02-0.316D-02
 Coeff:      0.425D-03 0.711D-01-0.215D-01-0.778D-01-0.116D+00 0.189D+00
 Coeff:      0.964D+00
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=2.84D-06 MaxDP=2.80D-04 DE=-7.45D-09 OVMax= 3.24D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.28D-07    CP:  9.82D-01  1.05D+00  9.71D-01  1.13D+00  7.76D-01
                    CP:  1.95D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.46D+00  1.61D+00  1.61D+00
 E= -2747.29495418771     Delta-E=       -0.000000003941 Rises=F Damp=F
 DIIS: error= 1.17D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.29495418771     IErMin=14 ErrMin= 1.17D-06
 ErrMax= 1.17D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-09 BMatP= 2.59D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.193D-05-0.523D-03 0.691D-03 0.469D-02 0.409D-02-0.136D-01
 Coeff-Com: -0.309D-01-0.284D-01 0.645D-01 0.655D-01-0.151D+00-0.361D+00
 Coeff-Com:  0.221D+00 0.123D+01
 Coeff:      0.193D-05-0.523D-03 0.691D-03 0.469D-02 0.409D-02-0.136D-01
 Coeff:     -0.309D-01-0.284D-01 0.645D-01 0.655D-01-0.151D+00-0.361D+00
 Coeff:      0.221D+00 0.123D+01
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=2.44D-06 MaxDP=3.03D-04 DE=-3.94D-09 OVMax= 4.08D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.78D-07    CP:  9.82D-01  1.05D+00  9.71D-01  1.13D+00  7.75D-01
                    CP:  1.96D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.51D+00  1.83D+00  2.10D+00  2.39D+00
 E= -2747.29495419184     Delta-E=       -0.000000004136 Rises=F Damp=F
 DIIS: error= 9.57D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.29495419184     IErMin=15 ErrMin= 9.57D-07
 ErrMax= 9.57D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 1.49D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.948D-05-0.478D-03 0.312D-03 0.303D-02 0.480D-02-0.418D-02
 Coeff-Com: -0.954D-02-0.577D-01 0.395D-01 0.727D-01 0.686D-02-0.270D+00
 Coeff-Com: -0.486D+00 0.461D+00 0.124D+01
 Coeff:      0.948D-05-0.478D-03 0.312D-03 0.303D-02 0.480D-02-0.418D-02
 Coeff:     -0.954D-02-0.577D-01 0.395D-01 0.727D-01 0.686D-02-0.270D+00
 Coeff:     -0.486D+00 0.461D+00 0.124D+01
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=3.04D-06 MaxDP=4.28D-04 DE=-4.14D-09 OVMax= 5.21D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.49D-07    CP:  9.82D-01  1.05D+00  9.72D-01  1.13D+00  7.74D-01
                    CP:  1.97D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.56D+00  2.06D+00  2.66D+00  3.00D+00  2.44D+00
 E= -2747.29495419549     Delta-E=       -0.000000003646 Rises=F Damp=F
 DIIS: error= 6.95D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.29495419549     IErMin=16 ErrMin= 6.95D-07
 ErrMax= 6.95D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.93D-10 BMatP= 1.01D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.912D-06 0.374D-03-0.602D-03-0.380D-02-0.246D-02 0.110D-01
 Coeff-Com:  0.307D-01 0.378D-02-0.469D-01-0.411D-01 0.153D+00 0.290D+00
 Coeff-Com: -0.405D+00-0.123D+01 0.527D+00 0.172D+01
 Coeff:      0.912D-06 0.374D-03-0.602D-03-0.380D-02-0.246D-02 0.110D-01
 Coeff:      0.307D-01 0.378D-02-0.469D-01-0.411D-01 0.153D+00 0.290D+00
 Coeff:     -0.405D+00-0.123D+01 0.527D+00 0.172D+01
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=5.13D-06 MaxDP=7.29D-04 DE=-3.65D-09 OVMax= 8.67D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.39D-06    CP:  9.82D-01  1.05D+00  9.72D-01  1.13D+00  7.73D-01
                    CP:  1.98D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.65D+00  2.40D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2747.29495419916     Delta-E=       -0.000000003668 Rises=F Damp=F
 DIIS: error= 3.03D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.29495419916     IErMin=17 ErrMin= 3.03D-07
 ErrMax= 3.03D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-10 BMatP= 5.93D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.358D-05 0.306D-03-0.269D-03-0.236D-02-0.256D-02 0.415D-02
 Coeff-Com:  0.143D-01 0.228D-01-0.269D-01-0.439D-01 0.339D-01 0.206D+00
 Coeff-Com:  0.102D+00-0.517D+00-0.419D+00 0.472D+00 0.116D+01
 Coeff:     -0.358D-05 0.306D-03-0.269D-03-0.236D-02-0.256D-02 0.415D-02
 Coeff:      0.143D-01 0.228D-01-0.269D-01-0.439D-01 0.339D-01 0.206D+00
 Coeff:      0.102D+00-0.517D+00-0.419D+00 0.472D+00 0.116D+01
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=2.34D-06 MaxDP=3.62D-04 DE=-3.67D-09 OVMax= 4.35D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  7.29D-07    CP:  9.82D-01  1.05D+00  9.73D-01  1.13D+00  7.73D-01
                    CP:  1.99D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.70D+00  2.54D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.77D+00
 E= -2747.29495419980     Delta-E=       -0.000000000648 Rises=F Damp=F
 DIIS: error= 9.00D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.29495419980     IErMin=18 ErrMin= 9.00D-08
 ErrMax= 9.00D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-11 BMatP= 1.67D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.125D-05-0.240D-04 0.106D-03 0.391D-03 0.980D-04-0.226D-02
 Coeff-Com: -0.394D-02 0.309D-02 0.730D-02 0.867D-04-0.339D-01-0.215D-01
 Coeff-Com:  0.129D+00 0.222D+00-0.267D+00-0.353D+00 0.289D+00 0.103D+01
 Coeff:     -0.125D-05-0.240D-04 0.106D-03 0.391D-03 0.980D-04-0.226D-02
 Coeff:     -0.394D-02 0.309D-02 0.730D-02 0.867D-04-0.339D-01-0.215D-01
 Coeff:      0.129D+00 0.222D+00-0.267D+00-0.353D+00 0.289D+00 0.103D+01
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=7.67D-07 MaxDP=1.33D-04 DE=-6.48D-10 OVMax= 1.41D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  8.47D-08    CP:  9.82D-01  1.05D+00  9.73D-01  1.13D+00  7.74D-01
                    CP:  1.99D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.71D+00  2.59D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.04D+00  1.41D+00
 E= -2747.29495419989     Delta-E=       -0.000000000086 Rises=F Damp=F
 DIIS: error= 4.25D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.29495419989     IErMin=19 ErrMin= 4.25D-08
 ErrMax= 4.25D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.89D-12 BMatP= 3.46D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.355D-06-0.612D-04 0.764D-04 0.512D-03 0.506D-03-0.137D-02
 Coeff-Com: -0.344D-02-0.345D-02 0.691D-02 0.765D-02-0.151D-01-0.425D-01
 Coeff-Com:  0.102D-01 0.148D+00 0.118D-01-0.165D+00-0.139D+00 0.232D+00
 Coeff-Com:  0.952D+00
 Coeff:      0.355D-06-0.612D-04 0.764D-04 0.512D-03 0.506D-03-0.137D-02
 Coeff:     -0.344D-02-0.345D-02 0.691D-02 0.765D-02-0.151D-01-0.425D-01
 Coeff:      0.102D-01 0.148D+00 0.118D-01-0.165D+00-0.139D+00 0.232D+00
 Coeff:      0.952D+00
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=2.25D-07 MaxDP=3.54D-05 DE=-8.64D-11 OVMax= 2.85D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.84D-08    CP:  9.82D-01  1.05D+00  9.73D-01  1.13D+00  7.74D-01
                    CP:  1.99D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.72D+00  2.60D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.10D+00  1.50D+00  1.18D+00
 E= -2747.29495419990     Delta-E=       -0.000000000007 Rises=F Damp=F
 DIIS: error= 2.00D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.29495419990     IErMin=20 ErrMin= 2.00D-08
 ErrMax= 2.00D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-12 BMatP= 4.89D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.282D-06-0.115D-04 0.182D-05 0.640D-04 0.107D-03 0.459D-04
 Coeff-Com: -0.298D-03-0.142D-02 0.554D-03 0.213D-02 0.173D-02-0.703D-02
 Coeff-Com: -0.183D-01 0.145D-02 0.445D-01 0.142D-01-0.795D-01-0.991D-01
 Coeff-Com:  0.254D+00 0.886D+00
 Coeff:      0.282D-06-0.115D-04 0.182D-05 0.640D-04 0.107D-03 0.459D-04
 Coeff:     -0.298D-03-0.142D-02 0.554D-03 0.213D-02 0.173D-02-0.703D-02
 Coeff:     -0.183D-01 0.145D-02 0.445D-01 0.142D-01-0.795D-01-0.991D-01
 Coeff:      0.254D+00 0.886D+00
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=3.18D-08 MaxDP=5.02D-06 DE=-7.28D-12 OVMax= 8.02D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.29495420003     Delta-E=       -0.000000000133 Rises=F Damp=F
 DIIS: error= 1.19D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.29495420003     IErMin=20 ErrMin= 1.19D-08
 ErrMax= 1.19D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-13 BMatP= 1.24D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.164D-04-0.232D-04-0.140D-03-0.138D-03 0.462D-03 0.960D-03
 Coeff-Com:  0.926D-03-0.217D-02-0.194D-02 0.482D-02 0.113D-01-0.633D-02
 Coeff-Com: -0.446D-01 0.490D-02 0.531D-01 0.285D-01-0.890D-01-0.261D+00
 Coeff-Com:  0.135D+00 0.117D+01
 Coeff:      0.164D-04-0.232D-04-0.140D-03-0.138D-03 0.462D-03 0.960D-03
 Coeff:      0.926D-03-0.217D-02-0.194D-02 0.482D-02 0.113D-01-0.633D-02
 Coeff:     -0.446D-01 0.490D-02 0.531D-01 0.285D-01-0.890D-01-0.261D+00
 Coeff:      0.135D+00 0.117D+01
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=3.28D-08 MaxDP=4.95D-06 DE=-1.33D-10 OVMax= 6.37D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.00D-08    CP:  1.00D+00
 E= -2747.29495420005     Delta-E=       -0.000000000022 Rises=F Damp=F
 DIIS: error= 1.03D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.29495420005     IErMin=20 ErrMin= 1.03D-08
 ErrMax= 1.03D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-13 BMatP= 4.78D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.146D-05 0.483D-05-0.111D-04-0.319D-04-0.898D-04 0.263D-03
 Coeff-Com:  0.308D-04-0.219D-03-0.689D-03 0.491D-03 0.520D-02 0.330D-02
 Coeff-Com: -0.112D-01-0.859D-02 0.193D-01 0.328D-01-0.613D-01-0.271D+00
 Coeff-Com:  0.127D-02 0.129D+01
 Coeff:      0.146D-05 0.483D-05-0.111D-04-0.319D-04-0.898D-04 0.263D-03
 Coeff:      0.308D-04-0.219D-03-0.689D-03 0.491D-03 0.520D-02 0.330D-02
 Coeff:     -0.112D-01-0.859D-02 0.193D-01 0.328D-01-0.613D-01-0.271D+00
 Coeff:      0.127D-02 0.129D+01
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=1.28D-08 MaxDP=1.37D-06 DE=-2.18D-11 OVMax= 5.96D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.08D-08    CP:  1.00D+00  1.02D+00
 E= -2747.29495420002     Delta-E=        0.000000000033 Rises=F Damp=F
 DIIS: error= 8.69D-09 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.29495420005     IErMin=20 ErrMin= 8.69D-09
 ErrMax= 8.69D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-13 BMatP= 1.93D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.176D-05-0.950D-06-0.322D-04-0.178D-04 0.400D-06 0.138D-03
 Coeff-Com: -0.143D-04-0.529D-03-0.603D-03 0.239D-02 0.596D-02-0.435D-02
 Coeff-Com: -0.101D-01 0.132D-02 0.262D-01 0.404D-01-0.110D+00-0.316D+00
 Coeff-Com:  0.332D+00 0.103D+01
 Coeff:     -0.176D-05-0.950D-06-0.322D-04-0.178D-04 0.400D-06 0.138D-03
 Coeff:     -0.143D-04-0.529D-03-0.603D-03 0.239D-02 0.596D-02-0.435D-02
 Coeff:     -0.101D-01 0.132D-02 0.262D-01 0.404D-01-0.110D+00-0.316D+00
 Coeff:      0.332D+00 0.103D+01
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=7.87D-09 MaxDP=1.27D-06 DE= 3.27D-11 OVMax= 4.67D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.72D-09    CP:  1.00D+00  8.75D-01  1.51D+00
 E= -2747.29495419995     Delta-E=        0.000000000068 Rises=F Damp=F
 DIIS: error= 7.27D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.29495420005     IErMin=20 ErrMin= 7.27D-09
 ErrMax= 7.27D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.53D-14 BMatP= 1.05D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.987D-05-0.133D-05 0.483D-04-0.168D-03 0.518D-04 0.115D-03
 Coeff-Com:  0.210D-03-0.463D-03-0.284D-02-0.646D-03 0.634D-02 0.359D-02
 Coeff-Com: -0.126D-01-0.172D-01 0.452D-01 0.169D+00-0.426D-01-0.822D+00
 Coeff-Com:  0.145D+00 0.153D+01
 Coeff:      0.987D-05-0.133D-05 0.483D-04-0.168D-03 0.518D-04 0.115D-03
 Coeff:      0.210D-03-0.463D-03-0.284D-02-0.646D-03 0.634D-02 0.359D-02
 Coeff:     -0.126D-01-0.172D-01 0.452D-01 0.169D+00-0.426D-01-0.822D+00
 Coeff:      0.145D+00 0.153D+01
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=1.03D-08 MaxDP=1.89D-06 DE= 6.82D-11 OVMax= 6.45D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.78D-09    CP:  1.00D+00  6.51D-01  1.99D+00  2.39D+00
 E= -2747.29495419997     Delta-E=       -0.000000000021 Rises=F Damp=F
 DIIS: error= 5.11D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.29495420005     IErMin=20 ErrMin= 5.11D-09
 ErrMax= 5.11D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-14 BMatP= 6.53D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-7.57D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-7.71D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-8.15D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-8.33D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-8.42D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.121D-03-0.170D-04-0.168D-02-0.230D-02 0.307D-02 0.535D-02
 Coeff-Com: -0.262D-02-0.143D-01-0.170D-01 0.783D-01 0.168D+00-0.255D+00
 Coeff-Com: -0.616D+00 0.592D-01 0.160D+01
 Coeff:      0.121D-03-0.170D-04-0.168D-02-0.230D-02 0.307D-02 0.535D-02
 Coeff:     -0.262D-02-0.143D-01-0.170D-01 0.783D-01 0.168D+00-0.255D+00
 Coeff:     -0.616D+00 0.592D-01 0.160D+01
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=6.73D-09 MaxDP=1.12D-06 DE=-2.09D-11 OVMax= 6.76D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  3.32D-09    CP:  1.00D+00  6.22D-01  2.34D+00  3.00D+00  1.74D+00
 E= -2747.29495420000     Delta-E=       -0.000000000033 Rises=F Damp=F
 DIIS: error= 2.97D-09 at cycle  26 NSaved=  16.
 NSaved=16 IEnMin=12 EnMin= -2747.29495420005     IErMin=16 ErrMin= 2.97D-09
 ErrMax= 2.97D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-14 BMatP= 3.25D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-4.15D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.451D-04 0.809D-03 0.474D-03-0.206D-02-0.135D-02 0.426D-02
 Coeff-Com:  0.620D-02-0.184D-01-0.656D-01 0.311D-01 0.348D+00-0.120D+00
 Coeff-Com: -0.731D+00 0.105D+00 0.144D+01
 Coeff:      0.451D-04 0.809D-03 0.474D-03-0.206D-02-0.135D-02 0.426D-02
 Coeff:      0.620D-02-0.184D-01-0.656D-01 0.311D-01 0.348D+00-0.120D+00
 Coeff:     -0.731D+00 0.105D+00 0.144D+01
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=8.24D-09 MaxDP=1.05D-06 DE=-3.27D-11 OVMax= 4.91D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  2.52D-09    CP:  1.00D+00  6.74D-01  2.38D+00  3.00D+00  2.53D+00
                    CP:  1.88D+00
 E= -2747.29495419997     Delta-E=        0.000000000031 Rises=F Damp=F
 DIIS: error= 1.28D-09 at cycle  27 NSaved=  16.
 NSaved=16 IEnMin=11 EnMin= -2747.29495420005     IErMin=16 ErrMin= 1.28D-09
 ErrMax= 1.28D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-15 BMatP= 1.38D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-3.17D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.100D-02 0.882D-03-0.172D-02-0.239D-02 0.224D-02 0.643D-02
 Coeff-Com: -0.236D-02-0.536D-01-0.430D-01 0.239D+00 0.169D+00-0.310D+00
 Coeff-Com: -0.544D+00 0.514D+00 0.102D+01
 Coeff:      0.100D-02 0.882D-03-0.172D-02-0.239D-02 0.224D-02 0.643D-02
 Coeff:     -0.236D-02-0.536D-01-0.430D-01 0.239D+00 0.169D+00-0.310D+00
 Coeff:     -0.544D+00 0.514D+00 0.102D+01
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=4.62D-09 MaxDP=4.68D-07 DE= 3.09D-11 OVMax= 2.32D-07

 Error on total polarization charges =  0.01422
 SCF Done:  E(UBHandHLYP) =  -2747.29495420     A.U. after   27 cycles
            NFock= 27  Conv=0.46D-08     -V/T= 2.0029
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.739392623758D+03 PE=-9.692016692670D+03 EE= 2.612427865976D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Mon Jul 26 15:57:43 2021, MaxMem=  4294967296 cpu:      3988.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14987749D+03


 **** Warning!!: The largest beta MO coefficient is  0.14061432D+03

 Leave Link  801 at Mon Jul 26 15:57:43 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 15:57:45 2021, MaxMem=  4294967296 cpu:        24.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 15:57:45 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     263
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 16:02:20 2021, MaxMem=  4294967296 cpu:      4374.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 900000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.25D+02 2.45D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.67D+01 5.70D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.40D-01 1.70D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.68D-03 5.45D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.61D-05 4.74D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.34D-07 5.30D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.66D-09 4.16D-06.
     32 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.99D-11 4.41D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.87D-13 3.56D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.24D-15 3.65D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.14D-15 2.80D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   628 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      163.26 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 16:20:58 2021, MaxMem=  4294967296 cpu:     17848.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     263
 Leave Link  701 at Mon Jul 26 16:21:08 2021, MaxMem=  4294967296 cpu:       146.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 16:21:08 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 16:24:50 2021, MaxMem=  4294967296 cpu:      3549.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.03261728D+00-4.16677008D+00-7.79832119D-01
 Polarizability= 1.71968166D+02 4.84087115D+00 1.58782408D+02
                -1.35820856D+01 1.19121524D+00 1.59029547D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.021846430    0.036795984    0.008887052
      2        6          -0.070921037   -0.094174570   -0.013018154
      3        6           0.041494739    0.015660124   -0.005863091
      4        1           0.001375691   -0.001060927    0.000443548
      5        1           0.007989097   -0.002526436   -0.005781663
      6        1          -0.000216807   -0.000492594   -0.000732844
      7        7           0.008591976    0.026017356   -0.003560047
      8        1           0.001743435    0.012472078    0.015079094
      9        1          -0.000666058    0.005187479   -0.004950636
     10        1          -0.001236026    0.002540770    0.000917739
     11        8           0.004751278   -0.005133522    0.004416384
     12        1          -0.000706049   -0.001255550   -0.002314608
     13        8          -0.014204479    0.004580536    0.005340155
     14        1           0.003316821   -0.000127065    0.001028489
     15        6          -0.056408324   -0.006575913    0.046217885
     16        8           0.008545400    0.009712684   -0.016276600
     17        1          -0.003598135   -0.001155791    0.001319791
     18        1           0.005509251   -0.007872379    0.023660466
     19        1           0.001878676   -0.000337339    0.000716947
     20        6          -0.027296840    0.014683624    0.003407051
     21        1           0.001191349    0.001872783   -0.000301552
     22        7          -0.001724798    0.001465163    0.001446139
     23        6           0.050245069   -0.017919856   -0.029403246
     24        1           0.001498554   -0.001352410    0.001949464
     25        8          -0.002340491   -0.007218365   -0.003014579
     26        1           0.020655853    0.013918900   -0.028660861
     27       29          -0.001459802    0.002317843   -0.000405406
     28       17           0.000145226   -0.000022605   -0.000546917
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.094174570 RMS     0.019615867
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jul 26 16:24:50 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.043961521 RMS     0.009026421
 Search for a local minimum.
 Step number   2 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .90264D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -4.19D-02 DEPred=-4.20D-02 R= 9.98D-01
 TightC=F SS=  1.41D+00  RLast= 5.35D-01 DXNew= 5.0454D-01 1.6065D+00
 Trust test= 9.98D-01 RLast= 5.35D-01 DXMaxT set to 5.05D-01
 ITU=  1  0
 Use linear search instead of GDIIS.
 Linear search step of   0.590 exceeds DXMaxT=   0.505 but not scaled.
 Quartic linear search produced a step of  2.00000.
 Iteration  1 RMS(Cart)=  0.15104585 RMS(Int)=  0.01828602
 Iteration  2 RMS(Cart)=  0.02342195 RMS(Int)=  0.00563141
 Iteration  3 RMS(Cart)=  0.00027337 RMS(Int)=  0.00562772
 Iteration  4 RMS(Cart)=  0.00000359 RMS(Int)=  0.00562772
 Iteration  5 RMS(Cart)=  0.00000010 RMS(Int)=  0.00562772
 ITry= 1 IFail=0 DXMaxC= 7.74D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.83698  -0.00533  -0.04507   0.00000  -0.04507   2.79191
    R2        2.47855   0.00707   0.01023   0.00000   0.01023   2.48879
    R3        2.30442   0.01553   0.02146   0.00000   0.02146   2.32589
    R4        2.89795   0.03374   0.04502   0.00000   0.04502   2.94298
    R5        2.78961   0.01220   0.01565   0.00000   0.01565   2.80526
    R6        2.26676  -0.01392  -0.05330   0.00000  -0.05330   2.21346
    R7        2.04980  -0.00022  -0.00003   0.00000  -0.00003   2.04977
    R8        2.04860   0.00123  -0.00858   0.00000  -0.00858   2.04002
    R9        2.04685  -0.00050  -0.00048   0.00000  -0.00048   2.04638
   R10        1.91120  -0.00041  -0.00360   0.00000  -0.00360   1.90760
   R11        1.90910   0.00080   0.00109   0.00000   0.00109   1.91020
   R12        3.81075   0.00085  -0.00365   0.00000  -0.00365   3.80710
   R13        1.81871  -0.00108  -0.00188   0.00000  -0.00188   1.81682
   R14        2.05332  -0.00065   0.00675   0.00000   0.00675   2.06007
   R15        2.04057   0.01364  -0.02232   0.00000  -0.02232   2.01825
   R16        2.04828  -0.00093   0.00108   0.00000   0.00108   2.04936
   R17        2.90290   0.03218   0.03293   0.00000   0.04811   2.95101
   R18        2.47626   0.04396   0.39351   0.00000   0.37269   2.84895
   R19        2.31729   0.01447   0.01954   0.00000   0.01883   2.33611
   R20        3.92876  -0.00112   0.00605   0.00000  -0.00080   3.92796
   R21        1.91066   0.00004   0.00094   0.00000   0.00094   1.91161
   R22        2.81991  -0.00180  -0.05670   0.00000  -0.05127   2.76864
   R23        2.46484   0.00671   0.01653   0.00000   0.01653   2.48137
   R24        1.90959   0.00028   0.00120   0.00000   0.00120   1.91078
   R25        2.77294   0.00202  -0.01709   0.00000  -0.01162   2.76132
   R26        3.82584   0.00045  -0.00580   0.00000  -0.00621   3.81962
   R27        2.22326  -0.00358  -0.23188   0.00000  -0.22462   1.99865
   R28        1.82035  -0.00036  -0.00159   0.00000  -0.00159   1.81877
   R29        4.30194  -0.00009  -0.01332   0.00000  -0.01332   4.28862
    A1        1.98737  -0.00111   0.00083   0.00000   0.00074   1.98812
    A2        2.15032   0.00182   0.00553   0.00000   0.00545   2.15577
    A3        2.14511  -0.00067  -0.00578   0.00000  -0.00586   2.13925
    A4        2.03939   0.01809   0.10871   0.00000   0.10091   2.14030
    A5        1.90114  -0.00116   0.03021   0.00000   0.01487   1.91601
    A6        1.13187   0.00511   0.04300   0.00000   0.03827   1.17014
    A7        1.99926   0.00675   0.04618   0.00000   0.03203   2.03129
    A8        1.29526   0.01676   0.11562   0.00000   0.11055   1.40581
    A9        1.51329   0.00805   0.05855   0.00000   0.05633   1.56962
   A10        1.90901  -0.00066   0.00274   0.00000   0.00272   1.91173
   A11        1.94502   0.01408   0.01082   0.00000   0.01081   1.95583
   A12        1.92596  -0.00176  -0.00698   0.00000  -0.00699   1.91897
   A13        1.89286  -0.00634  -0.00826   0.00000  -0.00828   1.88458
   A14        1.89054  -0.00102  -0.00600   0.00000  -0.00602   1.88452
   A15        1.89935  -0.00478   0.00722   0.00000   0.00722   1.90656
   A16        1.92315   0.00543   0.01033   0.00000   0.01051   1.93366
   A17        1.91479   0.00210   0.01652   0.00000   0.01628   1.93107
   A18        1.94287  -0.00598  -0.05072   0.00000  -0.05063   1.89225
   A19        1.85512  -0.00233  -0.00218   0.00000  -0.00255   1.85256
   A20        1.89420   0.00037   0.02181   0.00000   0.02182   1.91602
   A21        1.93165   0.00065   0.00694   0.00000   0.00690   1.93854
   A22        1.92052  -0.00151  -0.00674   0.00000  -0.00674   1.91378
   A23        1.90796  -0.00848   0.01211   0.00000   0.00732   1.91528
   A24        1.87534  -0.00051  -0.03174   0.00000  -0.03729   1.83806
   A25        1.92677   0.00332   0.04241   0.00000   0.04962   1.97638
   A26        2.57294  -0.00789   0.03246   0.00000   0.01842   2.59136
   A27        1.90887  -0.00481   0.00988   0.00000   0.00800   1.91687
   A28        1.93161   0.01384  -0.00842   0.00000  -0.00575   1.92585
   A29        1.19488   0.02215   0.14783   0.00000   0.14095   1.33583
   A30        1.91237  -0.00391  -0.02472   0.00000  -0.02351   1.88886
   A31        1.80727   0.00515  -0.03850   0.00000  -0.04519   1.76207
   A32        1.96478  -0.00184  -0.03126   0.00000  -0.03466   1.93012
   A33        2.13676   0.00128   0.00383   0.00000   0.01186   2.14862
   A34        2.14083  -0.00395  -0.01326   0.00000  -0.01721   2.12362
   A35        2.00515   0.00264   0.00926   0.00000   0.00519   2.01034
   A36        1.84717   0.00031   0.00386   0.00000   0.00463   1.85180
   A37        1.93645  -0.00100   0.01163   0.00000   0.01021   1.94666
   A38        1.87353  -0.00358   0.02104   0.00000   0.02071   1.89425
   A39        1.92715  -0.00257  -0.00693   0.00000  -0.00929   1.91787
   A40        1.93275   0.00192   0.01015   0.00000   0.00529   1.93805
   A41        1.94383   0.00467  -0.03633   0.00000  -0.02922   1.91461
   A42        1.99817   0.01581   0.16238   0.00000   0.15443   2.15260
   A43        1.98074   0.00412   0.07180   0.00000   0.03963   2.02036
   A44        1.88184  -0.00487   0.02493   0.00000   0.00807   1.88991
   A45        1.20835   0.01096   0.05391   0.00000   0.04496   1.25331
   A46        1.73600  -0.00376   0.01771   0.00000   0.00959   1.74559
   A47        1.93276  -0.00109  -0.01272   0.00000  -0.01272   1.92004
   A48        1.58609  -0.00021   0.01617   0.00000   0.01741   1.60351
   A49        1.67108   0.00164   0.02026   0.00000   0.01823   1.68931
   A50        1.39923  -0.00103   0.00368   0.00000  -0.00082   1.39841
   A51        2.75901  -0.00242   0.00589   0.00000   0.00444   2.76345
   A52        1.66267   0.00040   0.00144   0.00000   0.00524   1.66791
   A53        2.98532  -0.00124   0.01984   0.00000   0.01659   3.00191
   A54        3.01254  -0.00204  -0.11178   0.00000  -0.11295   2.89959
    D1        0.64390  -0.01536  -0.11699   0.00000  -0.11926   0.52464
    D2        2.94336   0.00974   0.06203   0.00000   0.06453   3.00789
    D3        1.60270  -0.00292  -0.01100   0.00000  -0.01132   1.59138
    D4       -2.52671  -0.01400  -0.09831   0.00000  -0.10053  -2.62723
    D5       -0.22725   0.01110   0.08071   0.00000   0.08326  -0.14398
    D6       -1.56791  -0.00156   0.00768   0.00000   0.00742  -1.56049
    D7        3.09712   0.00272   0.02485   0.00000   0.02477   3.12189
    D8       -0.01556   0.00132   0.00595   0.00000   0.00603  -0.00953
    D9       -3.03430   0.01231   0.16800   0.00000   0.17185  -2.86245
   D10        1.15608   0.01175   0.16968   0.00000   0.17352   1.32961
   D11       -0.95619   0.00958   0.15807   0.00000   0.16191  -0.79427
   D12        0.99538  -0.01095  -0.01531   0.00000  -0.01827   0.97710
   D13       -1.09743  -0.01152  -0.01363   0.00000  -0.01660  -1.11402
   D14        3.07349  -0.01369  -0.02525   0.00000  -0.02821   3.04528
   D15        2.37011   0.00460   0.09464   0.00000   0.09376   2.46388
   D16        0.27731   0.00403   0.09633   0.00000   0.09544   0.37275
   D17       -1.83496   0.00187   0.08471   0.00000   0.08383  -1.75113
   D18       -1.56595  -0.01388  -0.05552   0.00000  -0.05375  -1.61970
   D19        2.68059  -0.01547  -0.06849   0.00000  -0.06686   2.61373
   D20        0.53651  -0.01370  -0.05439   0.00000  -0.05260   0.48390
   D21        0.75470   0.01669   0.15557   0.00000   0.15440   0.90910
   D22       -1.28195   0.01511   0.14260   0.00000   0.14130  -1.14066
   D23        2.85715   0.01688   0.15670   0.00000   0.15555   3.01270
   D24       -0.48415  -0.00467   0.00790   0.00000   0.00742  -0.47673
   D25       -2.52080  -0.00625  -0.00507   0.00000  -0.00569  -2.52648
   D26        1.61831  -0.00449   0.00903   0.00000   0.00857   1.62687
   D27       -2.07835  -0.00142   0.09413   0.00000   0.09508  -1.98327
   D28        1.42849   0.00069   0.07760   0.00000   0.07708   1.50557
   D29        0.04107   0.00181   0.08964   0.00000   0.09019   0.13125
   D30       -2.73528   0.00393   0.07312   0.00000   0.07218  -2.66310
   D31        2.07046  -0.00042   0.10348   0.00000   0.10420   2.17466
   D32       -0.70588   0.00169   0.08695   0.00000   0.08620  -0.61969
   D33       -2.96967   0.00755   0.25309   0.00000   0.26588  -2.70378
   D34        1.14277  -0.00247   0.04887   0.00000   0.04117   1.18394
   D35        1.19877   0.00684   0.21564   0.00000   0.22605   1.42482
   D36       -0.97197  -0.00319   0.01142   0.00000   0.00133  -0.97064
   D37       -0.90764   0.00654   0.22502   0.00000   0.23466  -0.67297
   D38       -3.07838  -0.00348   0.02080   0.00000   0.00995  -3.06843
   D39        0.03900  -0.00052   0.08687   0.00000   0.08561   0.12461
   D40       -3.06919   0.00073   0.09373   0.00000   0.09124  -2.97795
   D41        2.78313  -0.00324  -0.20529   0.00000  -0.20449   2.57864
   D42       -0.22941  -0.00120  -0.09350   0.00000  -0.09154  -0.32095
   D43       -1.61803  -0.00119  -0.10307   0.00000  -0.10114  -1.71917
   D44       -1.96039  -0.01125  -0.22821   0.00000  -0.23466  -2.19505
   D45        0.26198   0.00214  -0.01275   0.00000  -0.01497   0.24700
   D46       -1.37170   0.00130  -0.03886   0.00000  -0.03640  -1.40811
   D47        1.15021  -0.01253  -0.23493   0.00000  -0.24037   0.90983
   D48       -2.91061   0.00086  -0.01947   0.00000  -0.02068  -2.93129
   D49        1.73890   0.00002  -0.04558   0.00000  -0.04211   1.69678
   D50        0.03705   0.00171   0.04047   0.00000   0.04116   0.07821
   D51       -3.07347   0.00289   0.04691   0.00000   0.04622  -3.02725
   D52       -2.39209   0.01378   0.21712   0.00000   0.21987  -2.17221
   D53        1.65867  -0.00629  -0.05388   0.00000  -0.04919   1.60948
   D54        2.89953   0.00386   0.00909   0.00000   0.00162   2.90115
   D55       -0.34971   0.01196   0.22473   0.00000   0.22603  -0.12367
   D56       -2.58214  -0.00810  -0.04627   0.00000  -0.04303  -2.62516
   D57       -1.34127   0.00204   0.01671   0.00000   0.00777  -1.33350
   D58        1.80517   0.01588   0.20670   0.00000   0.20653   2.01170
   D59       -0.42726  -0.00419  -0.06429   0.00000  -0.06253  -0.48979
   D60        0.81360   0.00596  -0.00132   0.00000  -0.01173   0.80187
   D61       -1.75807   0.00506   0.07201   0.00000   0.07187  -1.68620
   D62        1.00591   0.00266   0.07705   0.00000   0.07538   1.08129
   D63        2.51653   0.00571   0.05057   0.00000   0.05145   2.56798
   D64       -1.00267   0.00331   0.05561   0.00000   0.05496  -0.94771
   D65        0.36484   0.00433   0.07825   0.00000   0.07981   0.44465
   D66        3.12883   0.00193   0.08329   0.00000   0.08332  -3.07104
         Item               Value     Threshold  Converged?
 Maximum Force            0.043962     0.000450     NO 
 RMS     Force            0.009026     0.000300     NO 
 Maximum Displacement     0.774436     0.001800     NO 
 RMS     Displacement     0.162578     0.001200     NO 
 Predicted change in Energy=-6.846449D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 16:24:50 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.587193   -1.046578    0.733768
      2          6           0        2.412773   -0.563382   -0.392149
      3          6           0        3.642670   -1.352384   -0.930839
      4          1           0        4.251211   -0.699097   -1.546832
      5          1           0        3.349236   -2.199441   -1.532318
      6          1           0        4.252265   -1.695733   -0.104300
      7          7           0        1.546044    0.082406   -1.409705
      8          1           0        1.899771   -1.593406   -0.610898
      9          1           0        1.266397   -0.582300   -2.116086
     10          1           0        2.049186    0.812839   -1.894573
     11          8           0        2.250741   -1.773672    1.608726
     12          1           0        1.662051   -2.039718    2.320762
     13          8           0        0.390035   -0.789252    0.858174
     14          1           0       -3.330428   -0.451517    2.624634
     15          6           0       -2.729232   -0.981213    1.885447
     16          8           0       -1.331167   -0.527838   -1.458888
     17          1           0       -2.271542    1.831707    0.290096
     18          1           0       -1.774123   -1.218460    2.300335
     19          1           0       -3.275082   -1.893939    1.673169
     20          6           0       -2.286959   -0.836366   -0.738120
     21          1           0       -1.531677    1.227463    1.594131
     22          7           0       -1.759040    1.028206    0.629240
     23          6           0       -2.559569   -0.191585    0.548916
     24          1           0       -2.805464   -2.242707   -1.864516
     25          8           0       -3.110191   -1.806552   -1.062506
     26          1           0       -1.804425   -0.917231    0.696542
     27         29           0       -0.084156    0.818411   -0.482620
     28         17           0        0.817520    2.818390    0.098259
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.477413   0.000000
     3  C    2.662596   1.557356   0.000000
     4  H    3.524042   2.175217   1.084691   0.000000
     5  H    3.093386   2.203097   1.079531   1.750657   0.000000
     6  H    2.868164   2.179176   1.082895   1.753336   1.763071
     7  N    2.422968   1.484480   2.585300   2.819128   2.910904
     8  H    1.484875   1.171312   1.788337   2.684219   1.821330
     9  H    2.905190   2.070385   2.764871   3.040856   2.700768
    10  H    3.252544   2.069652   2.855900   2.693658   3.300787
    11  O    1.317009   2.344047   2.926489   3.887691   3.354718
    12  H    1.873628   3.178528   3.868874   4.843480   4.209315
    13  O    1.230805   2.388680   3.754640   4.549820   4.057087
    14  H    5.302120   6.488286   7.878899   8.657002   8.059368
    15  C    4.467904   5.639348   6.976416   7.783747   7.079052
    16  O    3.686958   3.893107   5.069296   5.585697   4.970495
    17  H    4.834377   5.305159   6.826933   7.233642   7.152936
    18  H    3.712429   5.020826   6.308730   7.167642   6.473050
    19  H    5.024163   6.195773   7.411439   8.272916   7.365465
    20  C    4.149663   4.720349   5.955159   6.589426   5.852814
    21  H    3.954597   4.765618   6.309116   6.857046   6.733622
    22  N    3.938646   4.580438   6.105696   6.621328   6.417517
    23  C    4.238021   5.074251   6.481118   7.143980   6.578526
    24  H    5.241874   5.676089   6.575930   7.230513   6.163811
    25  O    5.086215   5.700700   6.769397   7.459978   6.488396
    26  H    3.394289   4.369808   5.701629   6.461505   5.759524
    27  Cu   2.784096   2.855204   4.336183   4.714953   4.690147
    28  Cl   3.991772   3.771169   5.141582   5.183558   5.852093
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.491346   0.000000
     8  H    2.408597   1.889858   0.000000
     9  H    3.768610   1.009460   1.920700   0.000000
    10  H    3.788347   1.010832   2.731330   1.615004   0.000000
    11  O    2.635645   3.612831   2.254419   4.032682   4.359331
    12  H    3.564892   4.293396   2.974952   4.686815   5.104509
    13  O    4.082264   2.690616   2.254804   3.107581   3.591252
    14  H    8.154286   6.351452   6.255203   6.604720   7.138773
    15  C    7.294582   5.501572   5.294733   5.668902   6.351413
    16  O    5.862900   2.941625   3.506206   2.679965   3.662515
    17  H    7.426872   4.530269   5.472024   4.912652   4.947682
    18  H    6.505952   5.145887   4.702485   5.399466   6.028360
    19  H    7.736900   6.054197   5.664485   6.058372   6.957245
    20  C    6.625835   3.998385   4.256525   3.819644   4.781152
    21  H    6.699531   4.450455   4.959263   4.987000   5.016527
    22  N    6.640309   3.996925   4.668800   4.391333   4.573685
    23  C    7.006442   4.557117   4.816221   4.678986   5.312262
    24  H    7.294455   4.954657   4.912473   4.404576   5.736278
    25  O    7.425375   5.036787   5.034789   4.665120   5.845743
    26  H    6.158807   4.081813   3.985936   4.177680   4.955536
    27  Cu   5.026787   2.014631   3.125585   2.540510   2.558278
    28  Cl   5.675897   3.207851   4.597621   4.082830   3.083928
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.961422   0.000000
    13  O    2.234869   2.306698   0.000000
    14  H    5.824913   5.247816   4.132347   0.000000
    15  C    5.050218   4.537984   3.289676   1.090143   0.000000
    16  O    4.877748   5.052810   2.898214   4.547310   3.653042
    17  H    5.931996   5.880874   3.778376   3.432844   3.266059
    18  H    4.121421   3.533012   2.635836   1.765066   1.068013
    19  H    5.527507   4.981557   3.913775   1.728852   1.084473
    20  C    5.193934   5.138044   3.117158   3.541899   2.664524
    21  H    4.828427   4.626269   2.881275   2.667661   2.529279
    22  N    4.988813   4.896659   2.823842   2.939463   2.560682
    23  C    5.173517   4.937318   3.025394   2.229439   1.561606
    24  H    6.152123   6.125068   4.442610   4.861730   3.957196
    25  O    5.989670   5.854500   4.120132   3.934416   3.084922
    26  H    4.243813   3.989302   2.204123   2.502621   1.507599
    27  Cu   4.067476   4.367733   2.146430   4.669693   3.980304
    28  Cl   5.042090   5.408694   3.711508   5.854942   5.496406
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.083943   0.000000
    18  H    3.847718   3.686733   0.000000
    19  H    3.931262   4.098831   1.761388   0.000000
    20  C    1.236219   2.859384   3.105029   2.812323   0.000000
    21  H    3.527352   1.616483   2.557351   3.576151   3.204565
    22  N    2.639058   1.011578   2.800053   3.453564   2.371709
    23  C    2.377670   2.060014   2.176894   2.161923   1.465100
    24  H    2.297577   4.639857   4.411206   3.585721   1.874943
    25  O    2.226467   3.971119   3.666010   2.742033   1.313086
    26  H    2.240866   2.817810   1.632118   2.017570   1.515795
    27  Cu   2.078586   2.531505   3.840530   4.710231   2.766932
    28  Cl   4.270691   3.248484   5.278439   6.437063   4.867707
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.011144   0.000000
    23  C    2.040278   1.461229   0.000000
    24  H    5.062297   4.244137   3.176825   0.000000
    25  O    4.330666   3.566997   2.346909   0.962450   0.000000
    26  H    2.340890   1.947130   1.057638   3.052538   2.364353
    27  Cu   2.564281   2.021258   2.865629   4.322684   4.047664
    28  Cl   3.207399   3.182037   4.546182   6.526347   6.177732
                   26         27         28
    26  H    0.000000
    27  Cu   2.713338   0.000000
    28  Cl   4.602978   2.269440   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.26D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.475267   -1.207349    0.808182
      2          6           0        2.410350   -0.673802   -0.203596
      3          6           0        3.631792   -1.484831   -0.728640
      4          1           0        4.321299   -0.816376   -1.232924
      5          1           0        3.338323   -2.251607   -1.429581
      6          1           0        4.156158   -1.941868    0.101310
      7          7           0        1.661552    0.117851   -1.211698
      8          1           0        1.858768   -1.644392   -0.558117
      9          1           0        1.400042   -0.458781   -1.997903
     10          1           0        2.240414    0.857318   -1.585715
     11          8           0        2.028165   -2.053615    1.652369
     12          1           0        1.372736   -2.347557    2.291387
     13          8           0        0.288378   -0.887840    0.872144
     14          1           0       -3.531641   -0.483193    2.395300
     15          6           0       -2.906211   -0.978145    1.652151
     16          8           0       -1.233077   -0.302459   -1.524134
     17          1           0       -2.171064    1.937402    0.376893
     18          1           0       -2.000439   -1.312974    2.108351
     19          1           0       -3.484425   -1.830722    1.313235
     20          6           0       -2.257000   -0.616283   -0.906613
     21          1           0       -1.568163    1.168184    1.664460
     22          7           0       -1.731792    1.074949    0.671010
     23          6           0       -2.590821   -0.079034    0.414919
     24          1           0       -2.765640   -1.875387   -2.199421
     25          8           0       -3.105980   -1.497957   -1.382092
     26          1           0       -1.890984   -0.861485    0.543746
     27         29           0        0.008916    0.865069   -0.334659
     28         17           0        0.973976    2.740969    0.502012
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6308037      0.4122080      0.3354219
 Leave Link  202 at Mon Jul 26 16:24:50 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1605.4501067170 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2100
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.72D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     126
 GePol: Fraction of low-weight points (<1% of avg)   =       6.00%
 GePol: Cavity surface area                          =    285.784 Ang**2
 GePol: Cavity volume                                =    299.366 Ang**3
 Leave Link  301 at Mon Jul 26 16:24:50 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.54D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  7.41D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 16:24:51 2021, MaxMem=  4294967296 cpu:        11.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 16:24:51 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30269.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999090   -0.023981    0.022226    0.027376 Ang=  -4.89 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7533 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2747.81799882891    
 Leave Link  401 at Mon Jul 26 16:24:55 2021, MaxMem=  4294967296 cpu:        55.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 900000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13230000.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.77D-15 for   2088.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.78D-15 for   1651    363.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.77D-15 for   2088.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.58D-08 for   1770   1455.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.77D-15 for    181.
 Iteration    2 A*A^-1 deviation from orthogonality  is 7.70D-15 for   1563    181.
 Iteration    2 A^-1*A deviation from unit magnitude is 8.88D-16 for     63.
 Iteration    2 A^-1*A deviation from orthogonality  is 3.44D-16 for    387    336.
 E= -2747.25592669755    
 DIIS: error= 1.24D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.25592669755     IErMin= 1 ErrMin= 1.24D-02
 ErrMax= 1.24D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-01 BMatP= 4.66D-01
 IDIUse=3 WtCom= 8.76D-01 WtEn= 1.24D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=8.79D-02 MaxDP=1.36D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.01D-02    CP:  1.58D+00
 E= -2745.70807548784     Delta-E=        1.547851209713 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.70D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.25592669755     IErMin= 1 ErrMin= 1.24D-02
 ErrMax= 6.70D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.42D+01 BMatP= 4.66D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.968D+00 0.317D-01
 Coeff:      0.968D+00 0.317D-01
 Gap=     0.226 Goal=   None    Shift=    0.000
 Gap=     0.413 Goal=   None    Shift=    0.000
 RMSDP=1.50D-01 MaxDP=2.16D+01 DE= 1.55D+00 OVMax= 3.39D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  8.56D-03    CP:  1.02D+00  6.31D-03
 E= -2747.34886853337     Delta-E=       -1.640793045531 Rises=F Damp=F
 DIIS: error= 4.39D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.34886853337     IErMin= 3 ErrMin= 4.39D-03
 ErrMax= 4.39D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.58D-02 BMatP= 4.66D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.116D-01 0.482D-01 0.963D+00
 Coeff:     -0.116D-01 0.482D-01 0.963D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.78D-03 MaxDP=4.02D-01 DE=-1.64D+00 OVMax= 2.17D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.87D-03    CP:  1.00D+00  3.04D-02  8.99D-01
 E= -2747.35647717967     Delta-E=       -0.007608646299 Rises=F Damp=F
 DIIS: error= 8.83D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.35647717967     IErMin= 4 ErrMin= 8.83D-04
 ErrMax= 8.83D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.86D-03 BMatP= 5.58D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.294D-01 0.127D-01 0.338D+00 0.679D+00
 Coeff:     -0.294D-01 0.127D-01 0.338D+00 0.679D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.02D-03 MaxDP=9.29D-02 DE=-7.61D-03 OVMax= 1.10D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.78D-04    CP:  9.94D-01  2.94D-02  8.84D-01  1.04D+00
 E= -2747.35778614941     Delta-E=       -0.001308969739 Rises=F Damp=F
 DIIS: error= 5.01D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.35778614941     IErMin= 5 ErrMin= 5.01D-04
 ErrMax= 5.01D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.00D-03 BMatP= 7.86D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.939D-02-0.199D-02 0.459D-01 0.337D+00 0.629D+00
 Coeff:     -0.939D-02-0.199D-02 0.459D-01 0.337D+00 0.629D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=5.25D-04 MaxDP=5.18D-02 DE=-1.31D-03 OVMax= 3.82D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.44D-04    CP:  9.98D-01  2.82D-02  9.00D-01  1.02D+00  7.10D-01
 E= -2747.35815900922     Delta-E=       -0.000372859811 Rises=F Damp=F
 DIIS: error= 1.12D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.35815900922     IErMin= 6 ErrMin= 1.12D-04
 ErrMax= 1.12D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.08D-04 BMatP= 2.00D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.265D-02-0.174D-02 0.656D-02 0.779D-01 0.207D+00 0.713D+00
 Coeff:     -0.265D-02-0.174D-02 0.656D-02 0.779D-01 0.207D+00 0.713D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.69D-04 MaxDP=1.87D-02 DE=-3.73D-04 OVMax= 1.60D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.00D-04    CP:  9.99D-01  2.72D-02  9.03D-01  9.92D-01  7.05D-01
                    CP:  9.86D-01
 E= -2747.35819043439     Delta-E=       -0.000031425176 Rises=F Damp=F
 DIIS: error= 7.45D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.35819043439     IErMin= 7 ErrMin= 7.45D-05
 ErrMax= 7.45D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.21D-05 BMatP= 1.08D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.324D-04-0.260D-03-0.160D-02-0.388D-01-0.611D-01 0.222D+00
 Coeff-Com:  0.880D+00
 Coeff:      0.324D-04-0.260D-03-0.160D-02-0.388D-01-0.611D-01 0.222D+00
 Coeff:      0.880D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.07D-04 MaxDP=1.27D-02 DE=-3.14D-05 OVMax= 1.87D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.84D-05    CP:  1.00D+00  2.65D-02  9.05D-01  9.77D-01  6.98D-01
                    CP:  1.12D+00  1.47D+00
 E= -2747.35820589015     Delta-E=       -0.000015455753 Rises=F Damp=F
 DIIS: error= 6.55D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.35820589015     IErMin= 8 ErrMin= 6.55D-05
 ErrMax= 6.55D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.30D-06 BMatP= 2.21D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.299D-03 0.116D-03-0.466D-03-0.184D-01-0.388D-01-0.298D-01
 Coeff-Com:  0.225D+00 0.862D+00
 Coeff:      0.299D-03 0.116D-03-0.466D-03-0.184D-01-0.388D-01-0.298D-01
 Coeff:      0.225D+00 0.862D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.31D-05 MaxDP=9.44D-03 DE=-1.55D-05 OVMax= 1.60D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.24D-05    CP:  9.99D-01  2.64D-02  9.04D-01  9.73D-01  7.02D-01
                    CP:  1.17D+00  1.67D+00  1.50D+00
 E= -2747.35821415365     Delta-E=       -0.000008263505 Rises=F Damp=F
 DIIS: error= 5.71D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.35821415365     IErMin= 9 ErrMin= 5.71D-05
 ErrMax= 5.71D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.06D-06 BMatP= 6.30D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.517D-04 0.995D-04 0.790D-03 0.127D-01 0.179D-01-0.979D-01
 Coeff-Com: -0.313D+00 0.167D+00 0.121D+01
 Coeff:      0.517D-04 0.995D-04 0.790D-03 0.127D-01 0.179D-01-0.979D-01
 Coeff:     -0.313D+00 0.167D+00 0.121D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.56D-05 MaxDP=1.13D-02 DE=-8.26D-06 OVMax= 2.35D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.29D-05    CP:  9.99D-01  2.63D-02  9.03D-01  9.72D-01  7.09D-01
                    CP:  1.21D+00  1.87D+00  2.14D+00  2.26D+00
 E= -2747.35822405602     Delta-E=       -0.000009902372 Rises=F Damp=F
 DIIS: error= 4.67D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.35822405602     IErMin=10 ErrMin= 4.67D-05
 ErrMax= 4.67D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.56D-06 BMatP= 4.06D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.250D-03-0.891D-04 0.154D-02 0.904D-02 0.193D-01 0.411D-01
 Coeff-Com: -0.116D+00-0.915D+00-0.334D+00 0.229D+01
 Coeff:     -0.250D-03-0.891D-04 0.154D-02 0.904D-02 0.193D-01 0.411D-01
 Coeff:     -0.116D+00-0.915D+00-0.334D+00 0.229D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.33D-04 MaxDP=2.45D-02 DE=-9.90D-06 OVMax= 5.17D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.02D-05    CP:  9.98D-01  2.58D-02  9.01D-01  9.69D-01  7.19D-01
                    CP:  1.27D+00  2.20D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.35823836601     Delta-E=       -0.000014309989 Rises=F Damp=F
 DIIS: error= 2.67D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.35823836601     IErMin=11 ErrMin= 2.67D-05
 ErrMax= 2.67D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.03D-06 BMatP= 2.56D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.658D-04-0.654D-04-0.153D-02-0.330D-02 0.154D-02 0.722D-01
 Coeff-Com:  0.156D+00-0.233D+00-0.777D+00 0.426D+00 0.136D+01
 Coeff:     -0.658D-04-0.654D-04-0.153D-02-0.330D-02 0.154D-02 0.722D-01
 Coeff:      0.156D+00-0.233D+00-0.777D+00 0.426D+00 0.136D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.98D-05 MaxDP=1.49D-02 DE=-1.43D-05 OVMax= 3.48D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.66D-05    CP:  9.97D-01  2.56D-02  8.99D-01  9.73D-01  7.30D-01
                    CP:  1.29D+00  2.29D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.05D+00
 E= -2747.35824297375     Delta-E=       -0.000004607739 Rises=F Damp=F
 DIIS: error= 1.27D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.35824297375     IErMin=12 ErrMin= 1.27D-05
 ErrMax= 1.27D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.11D-07 BMatP= 1.03D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.775D-04 0.218D-04-0.218D-02-0.258D-02-0.925D-04 0.154D-01
 Coeff-Com:  0.849D-01 0.267D+00-0.156D+00-0.677D+00 0.404D+00 0.107D+01
 Coeff:      0.775D-04 0.218D-04-0.218D-02-0.258D-02-0.925D-04 0.154D-01
 Coeff:      0.849D-01 0.267D+00-0.156D+00-0.677D+00 0.404D+00 0.107D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.86D-05 MaxDP=5.83D-03 DE=-4.61D-06 OVMax= 1.49D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  9.67D-06    CP:  9.97D-01  2.55D-02  8.98D-01  9.79D-01  7.35D-01
                    CP:  1.28D+00  2.27D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.46D+00  1.47D+00
 E= -2747.35824377294     Delta-E=       -0.000000799187 Rises=F Damp=F
 DIIS: error= 6.52D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.35824377294     IErMin=13 ErrMin= 6.52D-06
 ErrMax= 6.52D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.81D-08 BMatP= 4.11D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.316D-04 0.946D-05-0.278D-03 0.471D-03 0.116D-02-0.719D-02
 Coeff-Com: -0.224D-01 0.345D-01 0.867D-01-0.374D-01-0.217D+00 0.148D-01
 Coeff-Com:  0.115D+01
 Coeff:      0.316D-04 0.946D-05-0.278D-03 0.471D-03 0.116D-02-0.719D-02
 Coeff:     -0.224D-01 0.345D-01 0.867D-01-0.374D-01-0.217D+00 0.148D-01
 Coeff:      0.115D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.78D-05 MaxDP=1.96D-03 DE=-7.99D-07 OVMax= 3.34D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.89D-06    CP:  9.97D-01  2.55D-02  8.97D-01  9.81D-01  7.39D-01
                    CP:  1.27D+00  2.25D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.55D+00  1.62D+00  1.58D+00
 E= -2747.35824387146     Delta-E=       -0.000000098517 Rises=F Damp=F
 DIIS: error= 4.59D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.35824387146     IErMin=14 ErrMin= 4.59D-06
 ErrMax= 4.59D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.19D-08 BMatP= 5.81D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.318D-05 0.286D-07 0.310D-03 0.326D-03-0.481D-05-0.424D-02
 Coeff-Com: -0.189D-01-0.406D-01 0.408D-01 0.120D+00-0.135D+00-0.179D+00
 Coeff-Com:  0.402D+00 0.813D+00
 Coeff:      0.318D-05 0.286D-07 0.310D-03 0.326D-03-0.481D-05-0.424D-02
 Coeff:     -0.189D-01-0.406D-01 0.408D-01 0.120D+00-0.135D+00-0.179D+00
 Coeff:      0.402D+00 0.813D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.12D-06 MaxDP=7.96D-04 DE=-9.85D-08 OVMax= 1.12D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.12D-06    CP:  9.97D-01  2.55D-02  8.97D-01  9.82D-01  7.39D-01
                    CP:  1.27D+00  2.25D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.59D+00  1.66D+00  1.69D+00  1.41D+00
 E= -2747.35824390480     Delta-E=       -0.000000033338 Rises=F Damp=F
 DIIS: error= 4.08D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.35824390480     IErMin=15 ErrMin= 4.08D-06
 ErrMax= 4.08D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.39D-08 BMatP= 2.19D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.144D-04-0.244D-05 0.233D-03-0.893D-05-0.380D-03 0.235D-03
 Coeff-Com:  0.216D-02-0.178D-01-0.121D-01 0.323D-01 0.386D-01-0.425D-01
 Coeff-Com: -0.332D+00 0.145D+00 0.119D+01
 Coeff:     -0.144D-04-0.244D-05 0.233D-03-0.893D-05-0.380D-03 0.235D-03
 Coeff:      0.216D-02-0.178D-01-0.121D-01 0.323D-01 0.386D-01-0.425D-01
 Coeff:     -0.332D+00 0.145D+00 0.119D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.74D-06 MaxDP=8.60D-04 DE=-3.33D-08 OVMax= 1.26D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.02D-06    CP:  9.97D-01  2.55D-02  8.97D-01  9.82D-01  7.40D-01
                    CP:  1.27D+00  2.25D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.64D+00  1.69D+00  1.71D+00  1.86D+00  2.34D+00
 E= -2747.35824394047     Delta-E=       -0.000000035677 Rises=F Damp=F
 DIIS: error= 3.42D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.35824394047     IErMin=16 ErrMin= 3.42D-06
 ErrMax= 3.42D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.91D-09 BMatP= 1.39D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.846D-05-0.203D-06-0.138D-03-0.247D-03-0.136D-03 0.281D-02
 Coeff-Com:  0.155D-01 0.299D-01-0.291D-01-0.944D-01 0.111D+00 0.132D+00
 Coeff-Com: -0.391D+00-0.648D+00 0.349D+00 0.152D+01
 Coeff:     -0.846D-05-0.203D-06-0.138D-03-0.247D-03-0.136D-03 0.281D-02
 Coeff:      0.155D-01 0.299D-01-0.291D-01-0.944D-01 0.111D+00 0.132D+00
 Coeff:     -0.391D+00-0.648D+00 0.349D+00 0.152D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.45D-06 MaxDP=1.65D-03 DE=-3.57D-08 OVMax= 2.13D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.30D-06    CP:  9.97D-01  2.55D-02  8.97D-01  9.82D-01  7.41D-01
                    CP:  1.28D+00  2.26D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.73D+00  1.73D+00  1.58D+00  2.53D+00  3.00D+00
                    CP:  2.66D+00
 E= -2747.35824398357     Delta-E=       -0.000000043097 Rises=F Damp=F
 DIIS: error= 2.43D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.35824398357     IErMin=17 ErrMin= 2.43D-06
 ErrMax= 2.43D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.52D-09 BMatP= 9.91D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.116D-04 0.172D-05-0.388D-03-0.964D-04 0.496D-03 0.996D-03
 Coeff-Com:  0.664D-02 0.436D-01-0.488D-03-0.107D+00 0.268D-01 0.140D+00
 Coeff-Com:  0.138D+00-0.602D+00-0.120D+01 0.971D+00 0.158D+01
 Coeff:      0.116D-04 0.172D-05-0.388D-03-0.964D-04 0.496D-03 0.996D-03
 Coeff:      0.664D-02 0.436D-01-0.488D-03-0.107D+00 0.268D-01 0.140D+00
 Coeff:      0.138D+00-0.602D+00-0.120D+01 0.971D+00 0.158D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.61D-05 MaxDP=2.82D-03 DE=-4.31D-08 OVMax= 3.46D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.29D-06    CP:  9.96D-01  2.54D-02  8.96D-01  9.82D-01  7.42D-01
                    CP:  1.28D+00  2.28D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.89D+00  1.79D+00  1.28D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00
 E= -2747.35824402052     Delta-E=       -0.000000036951 Rises=F Damp=F
 DIIS: error= 7.52D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.35824402052     IErMin=18 ErrMin= 7.52D-07
 ErrMax= 7.52D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.38D-10 BMatP= 5.52D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.434D-05 0.687D-06-0.181D-04-0.175D-05 0.227D-04-0.465D-03
 Coeff-Com: -0.258D-02-0.224D-02 0.609D-02 0.106D-01-0.248D-01-0.138D-01
 Coeff-Com:  0.124D+00 0.108D+00-0.254D+00-0.337D+00 0.239D+00 0.115D+01
 Coeff:      0.434D-05 0.687D-06-0.181D-04-0.175D-05 0.227D-04-0.465D-03
 Coeff:     -0.258D-02-0.224D-02 0.609D-02 0.106D-01-0.248D-01-0.138D-01
 Coeff:      0.124D+00 0.108D+00-0.254D+00-0.337D+00 0.239D+00 0.115D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.62D-06 MaxDP=1.05D-03 DE=-3.70D-08 OVMax= 1.18D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.75D-06    CP:  9.96D-01  2.54D-02  8.96D-01  9.82D-01  7.42D-01
                    CP:  1.28D+00  2.29D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.95D+00  1.81D+00  1.14D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.47D+00
 E= -2747.35824402434     Delta-E=       -0.000000003822 Rises=F Damp=F
 DIIS: error= 1.50D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.35824402434     IErMin=19 ErrMin= 1.50D-07
 ErrMax= 1.50D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.83D-10 BMatP= 8.38D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.934D-06-0.221D-06 0.781D-04 0.422D-04-0.614D-04-0.472D-03
 Coeff-Com: -0.271D-02-0.102D-01 0.331D-02 0.270D-01-0.161D-01-0.350D-01
 Coeff-Com:  0.144D-01 0.170D+00 0.168D+00-0.333D+00-0.251D+00 0.402D+00
 Coeff-Com:  0.863D+00
 Coeff:     -0.934D-06-0.221D-06 0.781D-04 0.422D-04-0.614D-04-0.472D-03
 Coeff:     -0.271D-02-0.102D-01 0.331D-02 0.270D-01-0.161D-01-0.350D-01
 Coeff:      0.144D-01 0.170D+00 0.168D+00-0.333D+00-0.251D+00 0.402D+00
 Coeff:      0.863D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.52D-06 MaxDP=2.87D-04 DE=-3.82D-09 OVMax= 2.80D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.39D-07    CP:  9.96D-01  2.54D-02  8.96D-01  9.82D-01  7.42D-01
                    CP:  1.28D+00  2.29D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.96D+00  1.81D+00  1.10D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.58D+00  1.27D+00
 E= -2747.35824402460     Delta-E=       -0.000000000262 Rises=F Damp=F
 DIIS: error= 7.47D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.35824402460     IErMin=20 ErrMin= 7.47D-08
 ErrMax= 7.47D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.59D-11 BMatP= 1.83D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.926D-06-0.142D-06 0.217D-04 0.413D-05-0.269D-04-0.280D-05
 Coeff-Com: -0.173D-04-0.190D-02-0.717D-03 0.442D-02 0.795D-03-0.534D-02
 Coeff-Com: -0.187D-01 0.203D-01 0.789D-01-0.128D-01-0.101D+00-0.107D+00
 Coeff-Com:  0.203D+00 0.941D+00
 Coeff:     -0.926D-06-0.142D-06 0.217D-04 0.413D-05-0.269D-04-0.280D-05
 Coeff:     -0.173D-04-0.190D-02-0.717D-03 0.442D-02 0.795D-03-0.534D-02
 Coeff:     -0.187D-01 0.203D-01 0.789D-01-0.128D-01-0.101D+00-0.107D+00
 Coeff:      0.203D+00 0.941D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.34D-07 MaxDP=6.79D-05 DE=-2.62D-10 OVMax= 6.08D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.35824402463     Delta-E=       -0.000000000025 Rises=F Damp=F
 DIIS: error= 2.76D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.35824402463     IErMin=20 ErrMin= 2.76D-08
 ErrMax= 2.76D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.59D-12 BMatP= 2.59D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.157D-07-0.107D-04-0.543D-05 0.119D-04 0.868D-04 0.460D-03
 Coeff-Com:  0.146D-02-0.674D-03-0.390D-02 0.287D-02 0.490D-02-0.573D-02
 Coeff-Com: -0.267D-01-0.171D-01 0.594D-01 0.269D-01-0.932D-01-0.122D+00
 Coeff-Com:  0.165D+00 0.101D+01
 Coeff:     -0.157D-07-0.107D-04-0.543D-05 0.119D-04 0.868D-04 0.460D-03
 Coeff:      0.146D-02-0.674D-03-0.390D-02 0.287D-02 0.490D-02-0.573D-02
 Coeff:     -0.267D-01-0.171D-01 0.594D-01 0.269D-01-0.932D-01-0.122D+00
 Coeff:      0.165D+00 0.101D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.13D-08 MaxDP=6.87D-06 DE=-2.55D-11 OVMax= 1.19D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  5.11D-08    CP:  1.00D+00
 E= -2747.35824402461     Delta-E=        0.000000000020 Rises=F Damp=F
 DIIS: error= 2.10D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.35824402463     IErMin=20 ErrMin= 2.10D-08
 ErrMax= 2.10D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.20D-12 BMatP= 4.59D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.613D-05 0.358D-06 0.120D-04 0.268D-04 0.108D-03 0.650D-03
 Coeff-Com: -0.598D-04-0.168D-02 0.706D-03 0.206D-02 0.101D-02-0.108D-01
 Coeff-Com: -0.163D-01 0.195D-01 0.228D-01-0.129D-01-0.671D-01-0.885D-01
 Coeff-Com:  0.321D+00 0.829D+00
 Coeff:     -0.613D-05 0.358D-06 0.120D-04 0.268D-04 0.108D-03 0.650D-03
 Coeff:     -0.598D-04-0.168D-02 0.706D-03 0.206D-02 0.101D-02-0.108D-01
 Coeff:     -0.163D-01 0.195D-01 0.228D-01-0.129D-01-0.671D-01-0.885D-01
 Coeff:      0.321D+00 0.829D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.16D-08 MaxDP=3.50D-06 DE= 2.00D-11 OVMax= 4.96D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.86D-08    CP:  1.00D+00  1.20D+00
 E= -2747.35824402471     Delta-E=       -0.000000000099 Rises=F Damp=F
 DIIS: error= 1.77D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.35824402471     IErMin=20 ErrMin= 1.77D-08
 ErrMax= 1.77D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.22D-13 BMatP= 1.20D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.552D-06-0.186D-05-0.412D-05-0.296D-04-0.599D-04 0.517D-04
 Coeff-Com:  0.157D-03-0.262D-03-0.128D-03 0.167D-02 0.216D-02-0.157D-02
 Coeff-Com: -0.763D-02 0.132D-02 0.189D-01 0.113D-01-0.655D-01-0.179D+00
 Coeff-Com:  0.174D+00 0.104D+01
 Coeff:     -0.552D-06-0.186D-05-0.412D-05-0.296D-04-0.599D-04 0.517D-04
 Coeff:      0.157D-03-0.262D-03-0.128D-03 0.167D-02 0.216D-02-0.157D-02
 Coeff:     -0.763D-02 0.132D-02 0.189D-01 0.113D-01-0.655D-01-0.179D+00
 Coeff:      0.174D+00 0.104D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.56D-08 MaxDP=1.87D-06 DE=-9.91D-11 OVMax= 5.60D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  9.47D-09    CP:  1.00D+00  1.16D+00  1.53D+00
 E= -2747.35824402467     Delta-E=        0.000000000036 Rises=F Damp=F
 DIIS: error= 1.46D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.35824402471     IErMin=20 ErrMin= 1.46D-08
 ErrMax= 1.46D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.92D-13 BMatP= 4.22D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.636D-06-0.459D-05-0.230D-05 0.229D-04 0.301D-04-0.497D-04
 Coeff-Com: -0.276D-04 0.362D-04-0.592D-04 0.356D-03 0.825D-03-0.870D-03
 Coeff-Com: -0.149D-02 0.507D-03 0.833D-02 0.177D-01-0.615D-01-0.203D+00
 Coeff-Com:  0.140D-01 0.122D+01
 Coeff:     -0.636D-06-0.459D-05-0.230D-05 0.229D-04 0.301D-04-0.497D-04
 Coeff:     -0.276D-04 0.362D-04-0.592D-04 0.356D-03 0.825D-03-0.870D-03
 Coeff:     -0.149D-02 0.507D-03 0.833D-02 0.177D-01-0.615D-01-0.203D+00
 Coeff:      0.140D-01 0.122D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.34D-08 MaxDP=1.57D-06 DE= 3.64D-11 OVMax= 5.25D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  7.95D-09    CP:  1.00D+00  1.13D+00  1.89D+00  1.64D+00
 E= -2747.35824402464     Delta-E=        0.000000000036 Rises=F Damp=F
 DIIS: error= 1.16D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.35824402471     IErMin=20 ErrMin= 1.16D-08
 ErrMax= 1.16D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.14D-13 BMatP= 1.92D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.255D-05 0.225D-04 0.326D-04-0.391D-04-0.878D-04 0.163D-03
 Coeff-Com:  0.774D-04-0.109D-02-0.110D-02 0.139D-02 0.410D-02-0.128D-02
 Coeff-Com: -0.114D-01-0.455D-02 0.446D-01 0.950D-01-0.149D+00-0.646D+00
 Coeff-Com:  0.246D+00 0.142D+01
 Coeff:      0.255D-05 0.225D-04 0.326D-04-0.391D-04-0.878D-04 0.163D-03
 Coeff:      0.774D-04-0.109D-02-0.110D-02 0.139D-02 0.410D-02-0.128D-02
 Coeff:     -0.114D-01-0.455D-02 0.446D-01 0.950D-01-0.149D+00-0.646D+00
 Coeff:      0.246D+00 0.142D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.49D-08 MaxDP=1.89D-06 DE= 3.64D-11 OVMax= 7.12D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  5.19D-09    CP:  1.00D+00  1.07D+00  1.89D+00  2.48D+00  2.17D+00
 E= -2747.35824402462     Delta-E=        0.000000000015 Rises=F Damp=F
 DIIS: error= 7.89D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.35824402471     IErMin=20 ErrMin= 7.89D-09
 ErrMax= 7.89D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.17D-14 BMatP= 1.14D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.958D-05-0.250D-04 0.952D-05 0.802D-04-0.794D-04-0.985D-04
 Coeff-Com:  0.365D-03 0.415D-03-0.598D-03-0.118D-02 0.932D-03 0.290D-02
 Coeff-Com: -0.194D-02-0.182D-01 0.228D-02 0.125D+00 0.159D+00-0.640D+00
 Coeff-Com: -0.367D+00 0.174D+01
 Coeff:     -0.958D-05-0.250D-04 0.952D-05 0.802D-04-0.794D-04-0.985D-04
 Coeff:      0.365D-03 0.415D-03-0.598D-03-0.118D-02 0.932D-03 0.290D-02
 Coeff:     -0.194D-02-0.182D-01 0.228D-02 0.125D+00 0.159D+00-0.640D+00
 Coeff:     -0.367D+00 0.174D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.69D-08 MaxDP=2.19D-06 DE= 1.55D-11 OVMax= 6.43D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  6.29D-09    CP:  1.00D+00  1.03D+00  1.74D+00  3.00D+00  3.00D+00
                    CP:  1.99D+00
 E= -2747.35824402463     Delta-E=       -0.000000000009 Rises=F Damp=F
 DIIS: error= 4.62D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.35824402471     IErMin=20 ErrMin= 4.62D-09
 ErrMax= 4.62D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.27D-14 BMatP= 5.17D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-7.18D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-7.20D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-7.21D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-7.35D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-7.35D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.387D-03 0.527D-04-0.917D-03-0.104D-02 0.120D-02 0.419D-02
 Coeff-Com: -0.193D-03-0.226D-01-0.295D-01 0.968D-01 0.299D+00-0.242D+00
 Coeff-Com: -0.763D+00 0.365D+00 0.129D+01
 Coeff:      0.387D-03 0.527D-04-0.917D-03-0.104D-02 0.120D-02 0.419D-02
 Coeff:     -0.193D-03-0.226D-01-0.295D-01 0.968D-01 0.299D+00-0.242D+00
 Coeff:     -0.763D+00 0.365D+00 0.129D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.01D-08 MaxDP=9.95D-07 DE=-9.09D-12 OVMax= 4.65D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  5.12D-09    CP:  1.00D+00  9.76D-01  1.63D+00  3.00D+00  3.00D+00
                    CP:  2.72D+00  2.10D+00
 E= -2747.35824402464     Delta-E=       -0.000000000010 Rises=F Damp=F
 DIIS: error= 1.64D-09 at cycle  28 NSaved=  16.
 NSaved=16 IEnMin=11 EnMin= -2747.35824402471     IErMin=16 ErrMin= 1.64D-09
 ErrMax= 1.64D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.93D-15 BMatP= 2.27D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-4.63D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.136D-03 0.359D-04 0.308D-03-0.133D-03-0.593D-03 0.229D-03
 Coeff-Com:  0.316D-02 0.242D-02-0.244D-01-0.332D-01 0.190D+00-0.295D-01
 Coeff-Com: -0.548D+00 0.346D+00 0.109D+01
 Coeff:     -0.136D-03 0.359D-04 0.308D-03-0.133D-03-0.593D-03 0.229D-03
 Coeff:      0.316D-02 0.242D-02-0.244D-01-0.332D-01 0.190D+00-0.295D-01
 Coeff:     -0.548D+00 0.346D+00 0.109D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.73D-09 MaxDP=6.88D-07 DE=-1.00D-11 OVMax= 2.37D-07

 Error on total polarization charges =  0.01425
 SCF Done:  E(UBHandHLYP) =  -2747.35824402     A.U. after   28 cycles
            NFock= 28  Conv=0.57D-08     -V/T= 2.0029
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739337677382D+03 PE=-9.717111237389D+03 EE= 2.624965209265D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Mon Jul 26 16:29:20 2021, MaxMem=  4294967296 cpu:      4191.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.11931378D+03


 **** Warning!!: The largest beta MO coefficient is  0.12547770D+03

 Leave Link  801 at Mon Jul 26 16:29:20 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 16:29:20 2021, MaxMem=  4294967296 cpu:         8.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 16:29:20 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     262
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 16:34:02 2021, MaxMem=  4294967296 cpu:      4447.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 900000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.20D+02 1.64D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.39D+01 6.01D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.88D-01 1.15D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.35D-03 5.10D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.78D-05 4.36D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.38D-07 4.38D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.48D-09 3.33D-06.
     30 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.15D-11 3.73D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.92D-13 2.76D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.93D-15 4.54D-09.
      3 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 2.74D-15 4.03D-09.
      1 vectors produced by pass 11 Test12= 5.06D-14 1.15D-09 XBig12= 1.28D-15 2.70D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   628 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      160.69 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 16:52:58 2021, MaxMem=  4294967296 cpu:     18103.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     262
 Leave Link  701 at Mon Jul 26 16:53:07 2021, MaxMem=  4294967296 cpu:       141.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 16:53:07 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 16:56:54 2021, MaxMem=  4294967296 cpu:      3609.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-8.92765602D-01-3.99528279D+00-9.79540507D-01
 Polarizability= 1.70325288D+02 6.33710089D+00 1.56327405D+02
                -1.31349581D+01 1.39866269D+00 1.55414231D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.016477663    0.031206722    0.028216485
      2        6          -0.055332165   -0.087161628   -0.042702045
      3        6           0.025418507    0.027125380    0.011024738
      4        1           0.000654852    0.000567407    0.001320410
      5        1           0.000386195   -0.001154438   -0.002276480
      6        1          -0.000299750   -0.000670584   -0.000110646
      7        7           0.013038263    0.022829101    0.004057287
      8        1           0.001277430    0.002830406    0.002300333
      9        1           0.000785852    0.001734923   -0.002963731
     10        1           0.000171615    0.001669945    0.002608061
     11        8          -0.000831719   -0.001077523   -0.001048267
     12        1          -0.000835993   -0.002077416   -0.001165700
     13        8           0.008034993   -0.003607882    0.005253595
     14        1           0.003083591    0.002449544   -0.003050203
     15        6          -0.066845393    0.005261736    0.016571935
     16        8          -0.008558621    0.004583259    0.001564053
     17        1          -0.003407583   -0.001241516    0.002359779
     18        1           0.009276442   -0.001135802    0.009362468
     19        1           0.003214411   -0.001861559   -0.000043239
     20        6          -0.034808099    0.005623071   -0.023962416
     21        1           0.001957803    0.001349253   -0.001790181
     22        7          -0.009450474    0.009868177    0.001329840
     23        6           0.033539004    0.002540812   -0.000028918
     24        1           0.001338676   -0.001576296    0.000805062
     25        8           0.004179416   -0.002187192    0.001648049
     26        1           0.060805017   -0.022295593   -0.006955246
     27       29          -0.004034432    0.005510025   -0.001212386
     28       17           0.000764498    0.000897668   -0.001112637
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.087161628 RMS     0.018728990
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jul 26 16:56:55 2021, MaxMem=  4294967296 cpu:         4.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.046867815 RMS     0.008866980
 Search for a local minimum.
 Step number   3 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .88670D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00197  -0.00080   0.00058   0.00113   0.00293
     Eigenvalues ---    0.00717   0.00847   0.01008   0.01082   0.01512
     Eigenvalues ---    0.01710   0.01822   0.02104   0.02498   0.03201
     Eigenvalues ---    0.03473   0.03822   0.03997   0.04224   0.04502
     Eigenvalues ---    0.04743   0.04887   0.04923   0.05132   0.05408
     Eigenvalues ---    0.05875   0.05910   0.06232   0.06533   0.06924
     Eigenvalues ---    0.07097   0.07828   0.07985   0.08454   0.08834
     Eigenvalues ---    0.08865   0.09622   0.10267   0.11051   0.11792
     Eigenvalues ---    0.12671   0.12850   0.14229   0.15014   0.15777
     Eigenvalues ---    0.16147   0.16373   0.17880   0.20299   0.20656
     Eigenvalues ---    0.22012   0.22240   0.25229   0.25915   0.27309
     Eigenvalues ---    0.32444   0.33104   0.34693   0.34997   0.35247
     Eigenvalues ---    0.36340   0.36838   0.36979   0.37599   0.37994
     Eigenvalues ---    0.39884   0.42976   0.47172   0.47428   0.47475
     Eigenvalues ---    0.47660   0.49692   0.51863   0.55284   0.55622
     Eigenvalues ---    0.73481   0.80761   1.49816
 Eigenvalue     1 is  -1.97D-03 should be greater than     0.000000 Eigenvector:
                          D28       D30       D32       D18       D20
   1                   -0.32876  -0.31010  -0.28820   0.25250   0.25071
                          D27       D24       D26       D29       D21
   1                   -0.24859   0.24637   0.24459  -0.22993   0.22972
 Eigenvalue     2 is  -7.98D-04 should be greater than     0.000000 Eigenvector:
                          D17       D11       D15       D16       D14
   1                    0.34156   0.33316   0.32994   0.32985   0.32774
                          D9        D10       D12       D13       D28
   1                    0.32154   0.32145   0.31612   0.31603   0.07938
 RFO step:  Lambda=-6.92460105D-02 EMin=-1.96650472D-03
 Quintic linear search produced a step of  0.63782.
 Iteration  1 RMS(Cart)=  0.12831889 RMS(Int)=  0.04110345
 Iteration  2 RMS(Cart)=  0.06931311 RMS(Int)=  0.00787741
 Iteration  3 RMS(Cart)=  0.00446522 RMS(Int)=  0.00766869
 Iteration  4 RMS(Cart)=  0.00002156 RMS(Int)=  0.00766869
 Iteration  5 RMS(Cart)=  0.00000043 RMS(Int)=  0.00766869
 ITry= 1 IFail=0 DXMaxC= 6.22D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.79191   0.00307  -0.02875   0.00957  -0.01918   2.77273
    R2        2.48879  -0.00056   0.00653  -0.01711  -0.01059   2.47820
    R3        2.32589  -0.00804   0.01369  -0.02443  -0.01074   2.31515
    R4        2.94298   0.00413   0.02872  -0.04431  -0.01559   2.92739
    R5        2.80526   0.01241   0.00998  -0.03109  -0.02111   2.78415
    R6        2.21346  -0.00347  -0.03400  -0.03712  -0.07112   2.14234
    R7        2.04977  -0.00005  -0.00002  -0.00076  -0.00078   2.04899
    R8        2.04002   0.00208  -0.00547   0.00326  -0.00221   2.03781
    R9        2.04638  -0.00004  -0.00030   0.00201   0.00170   2.04808
   R10        1.90760   0.00071  -0.00230   0.00139  -0.00090   1.90670
   R11        1.91020   0.00004   0.00070   0.00087   0.00157   1.91177
   R12        3.80710   0.00803  -0.00233   0.02479   0.02247   3.82957
   R13        1.81682   0.00023  -0.00120   0.00255   0.00135   1.81817
   R14        2.06007  -0.00258   0.00431  -0.00726  -0.00296   2.05712
   R15        2.01825   0.01218  -0.01424   0.02554   0.01130   2.02955
   R16        2.04936  -0.00004   0.00069   0.00093   0.00162   2.05098
   R17        2.95101  -0.00094   0.03068  -0.09939  -0.05521   2.89580
   R18        2.84895   0.03214   0.23771   0.20796   0.42606   3.27501
   R19        2.33611  -0.00548   0.01201  -0.02205  -0.01086   2.32525
   R20        3.92796   0.00349  -0.00051   0.04804   0.03885   3.96681
   R21        1.91161  -0.00005   0.00060   0.00085   0.00146   1.91306
   R22        2.76864   0.00593  -0.03270   0.02385  -0.00194   2.76670
   R23        2.48137  -0.00130   0.01054  -0.02093  -0.01039   2.47099
   R24        1.91078  -0.00099   0.00076  -0.00267  -0.00191   1.90888
   R25        2.76132   0.00345  -0.00741   0.00679   0.00553   2.76685
   R26        3.81962   0.00148  -0.00396   0.00261  -0.00131   3.81832
   R27        1.99865   0.04687  -0.14327   0.15994   0.02904   2.02769
   R28        1.81877   0.00046  -0.00101   0.00211   0.00109   1.81986
   R29        4.28862   0.00082  -0.00849   0.01678   0.00829   4.29691
    A1        1.98812  -0.00366   0.00048  -0.00316  -0.00334   1.98478
    A2        2.15577   0.00901   0.00348  -0.00112   0.00170   2.15747
    A3        2.13925  -0.00533  -0.00374   0.00476   0.00037   2.13962
    A4        2.14030  -0.00181   0.06436   0.02662   0.06521   2.20551
    A5        1.91601   0.02817   0.00949   0.08768   0.06983   1.98584
    A6        1.17014   0.00797   0.02441   0.11834   0.13459   1.30473
    A7        2.03129  -0.01222   0.02043   0.03180   0.02262   2.05391
    A8        1.40581   0.00449   0.07051   0.06450   0.13064   1.53645
    A9        1.56962   0.01023   0.03593   0.02995   0.05950   1.62912
   A10        1.91173  -0.00068   0.00173  -0.00811  -0.00638   1.90535
   A11        1.95583   0.00157   0.00690  -0.01666  -0.00976   1.94607
   A12        1.91897  -0.00001  -0.00446   0.02184   0.01741   1.93638
   A13        1.88458  -0.00027  -0.00528   0.01453   0.00921   1.89379
   A14        1.88452  -0.00018  -0.00384  -0.00574  -0.00955   1.87497
   A15        1.90656  -0.00050   0.00460  -0.00577  -0.00114   1.90543
   A16        1.93366  -0.00607   0.00670  -0.05167  -0.04474   1.88892
   A17        1.93107  -0.01196   0.01039  -0.00001   0.01011   1.94118
   A18        1.89225   0.03354  -0.03229   0.09333   0.06103   1.95328
   A19        1.85256   0.00454  -0.00163   0.00176  -0.00023   1.85233
   A20        1.91602  -0.00917   0.01392  -0.01920  -0.00459   1.91143
   A21        1.93854  -0.01220   0.00440  -0.02842  -0.02490   1.91365
   A22        1.91378  -0.00024  -0.00430   0.00476   0.00046   1.91424
   A23        1.91528  -0.00402   0.00467  -0.00984  -0.00531   1.90997
   A24        1.83806   0.00408  -0.02378   0.03069   0.00357   1.84162
   A25        1.97638  -0.00680   0.03165  -0.01117   0.02720   2.00359
   A26        2.59136  -0.00070   0.01175  -0.02890  -0.02665   2.56471
   A27        1.91687  -0.00254   0.00510  -0.01117  -0.00578   1.91109
   A28        1.92585   0.00932  -0.00367  -0.00808  -0.01662   1.90923
   A29        1.33583  -0.00615   0.08990  -0.08768   0.00745   1.34329
   A30        1.88886  -0.00032  -0.01500   0.01130  -0.00303   1.88582
   A31        1.76207   0.00314  -0.02882   0.05530   0.02347   1.78554
   A32        1.93012   0.00529  -0.02210   0.02433  -0.00039   1.92973
   A33        2.14862  -0.00438   0.00757  -0.04290  -0.02464   2.12398
   A34        2.12362   0.00065  -0.01098   0.02391   0.00753   2.13115
   A35        2.01034   0.00364   0.00331   0.01796   0.01556   2.02591
   A36        1.85180  -0.00035   0.00295  -0.00486  -0.00097   1.85083
   A37        1.94666  -0.00066   0.00651   0.00275   0.00652   1.95318
   A38        1.89425  -0.00065   0.01321  -0.00085   0.01309   1.90734
   A39        1.91787   0.00006  -0.00592   0.00540  -0.00227   1.91560
   A40        1.93805   0.00146   0.00338   0.01704   0.01385   1.95190
   A41        1.91461   0.00013  -0.01863  -0.01861  -0.02875   1.88586
   A42        2.15260   0.00859   0.09850   0.04390   0.11597   2.26857
   A43        2.02036   0.00412   0.02528   0.06503   0.04516   2.06552
   A44        1.88991  -0.00080   0.00515   0.02500   0.00951   1.89942
   A45        1.25331   0.01126   0.02868   0.06809   0.09019   1.34350
   A46        1.74559  -0.00651   0.00612  -0.04150  -0.04585   1.69974
   A47        1.92004  -0.00008  -0.00811   0.00896   0.00085   1.92089
   A48        1.60351   0.00092   0.01111  -0.01423  -0.00207   1.60143
   A49        1.68931  -0.00153   0.01163   0.00848   0.01782   1.70713
   A50        1.39841  -0.00286  -0.00052  -0.00954  -0.01434   1.38407
   A51        2.76345  -0.00330   0.00283  -0.06254  -0.05977   2.70368
   A52        1.66791   0.00122   0.00334  -0.00186   0.00560   1.67351
   A53        3.00191  -0.00194   0.01058  -0.02377  -0.01641   2.98550
   A54        2.89959   0.00770  -0.07204   0.07725   0.00366   2.90326
    D1        0.52464  -0.01439  -0.07607  -0.17653  -0.25690   0.26774
    D2        3.00789   0.00306   0.04116   0.05243   0.09996   3.10785
    D3        1.59138   0.00134  -0.00722   0.00907  -0.00024   1.59115
    D4       -2.62723  -0.01181  -0.06412  -0.12432  -0.19272  -2.81996
    D5       -0.14398   0.00563   0.05311   0.10464   0.16414   0.02015
    D6       -1.56049   0.00391   0.00473   0.06128   0.06394  -1.49655
    D7        3.12189   0.00348   0.01580   0.06276   0.07850  -3.08279
    D8       -0.00953   0.00084   0.00384   0.01115   0.01505   0.00553
    D9       -2.86245   0.01720   0.10961  -0.06785   0.04397  -2.81848
   D10        1.32961   0.01699   0.11068  -0.06997   0.04288   1.37248
   D11       -0.79427   0.01657   0.10327  -0.06664   0.03882  -0.75545
   D12        0.97710  -0.01530  -0.01166  -0.32937  -0.34212   0.63499
   D13       -1.11402  -0.01551  -0.01059  -0.33149  -0.34321  -1.45723
   D14        3.04528  -0.01593  -0.01799  -0.32817  -0.34727   2.69801
   D15        2.46388   0.00117   0.05980  -0.26898  -0.21024   2.25364
   D16        0.37275   0.00096   0.06087  -0.27111  -0.21133   0.16142
   D17       -1.75113   0.00054   0.05347  -0.26778  -0.21539  -1.96652
   D18       -1.61970  -0.01293  -0.03428  -0.33643  -0.36930  -1.98900
   D19        2.61373  -0.00731  -0.04264  -0.30648  -0.34778   2.26595
   D20        0.48390  -0.00656  -0.03355  -0.33215  -0.36505   0.11885
   D21        0.90910   0.00637   0.09848  -0.12740  -0.02990   0.87920
   D22       -1.14066   0.01199   0.09012  -0.09746  -0.00838  -1.14904
   D23        3.01270   0.01274   0.09921  -0.12313  -0.02565   2.98705
   D24       -0.47673  -0.00497   0.00473  -0.21179  -0.20666  -0.68339
   D25       -2.52648   0.00065  -0.00363  -0.18184  -0.18514  -2.71162
   D26        1.62687   0.00140   0.00546  -0.20751  -0.20241   1.42446
   D27       -1.98327  -0.00543   0.06065   0.20363   0.26452  -1.71875
   D28        1.50557  -0.00158   0.04916   0.27465   0.32316   1.82873
   D29        0.13125   0.00243   0.05752   0.18678   0.24473   0.37598
   D30       -2.66310   0.00628   0.04604   0.25779   0.30337  -2.35973
   D31        2.17466  -0.00498   0.06646   0.16002   0.22716   2.40182
   D32       -0.61969  -0.00113   0.05498   0.23104   0.28580  -0.33389
   D33       -2.70378   0.00940   0.16958   0.08807   0.26987  -2.43391
   D34        1.18394  -0.00747   0.02626  -0.11781  -0.10235   1.08159
   D35        1.42482   0.01254   0.14418   0.11523   0.26991   1.69473
   D36       -0.97064  -0.00433   0.00085  -0.09065  -0.10231  -1.07295
   D37       -0.67297   0.01029   0.14967   0.12669   0.28843  -0.38455
   D38       -3.06843  -0.00659   0.00635  -0.07919  -0.08379   3.13096
   D39        0.12461  -0.00009   0.05460  -0.03437   0.01911   0.14372
   D40       -2.97795   0.00293   0.05820  -0.00144   0.05328  -2.92467
   D41        2.57864   0.00496  -0.13043   0.07385  -0.05572   2.52292
   D42       -0.32095  -0.00274  -0.05839  -0.00340  -0.05939  -0.38034
   D43       -1.71917  -0.00077  -0.06451  -0.01206  -0.07389  -1.79306
   D44       -2.19505  -0.01388  -0.14967  -0.14421  -0.30303  -2.49809
   D45        0.24700   0.00338  -0.00955   0.06267   0.04997   0.29697
   D46       -1.40811   0.00685  -0.02322   0.09499   0.07366  -1.33444
   D47        0.90983  -0.01677  -0.15332  -0.17494  -0.33535   0.57448
   D48       -2.93129   0.00049  -0.01319   0.03193   0.01765  -2.91365
   D49        1.69678   0.00396  -0.02686   0.06426   0.04134   1.73813
   D50        0.07821   0.00036   0.02625  -0.01023   0.01693   0.09514
   D51       -3.02725   0.00332   0.02948   0.02157   0.05014  -2.97711
   D52       -2.17221   0.01166   0.14024   0.11255   0.24775  -1.92446
   D53        1.60948  -0.00634  -0.03137  -0.06866  -0.09215   1.51734
   D54        2.90115   0.00359   0.00103  -0.00663  -0.01016   2.89099
   D55       -0.12367   0.01087   0.14417   0.11164   0.24911   0.12544
   D56       -2.62516  -0.00713  -0.02744  -0.06957  -0.09079  -2.71595
   D57       -1.33350   0.00279   0.00496  -0.00755  -0.00880  -1.34230
   D58        2.01170   0.01281   0.13173   0.12424   0.24634   2.25804
   D59       -0.48979  -0.00518  -0.03988  -0.05697  -0.09355  -0.58335
   D60        0.80187   0.00474  -0.00748   0.00506  -0.01157   0.79031
   D61       -1.68620   0.00461   0.04584   0.03168   0.07576  -1.61044
   D62        1.08129   0.00144   0.04808  -0.03064   0.01533   1.09663
   D63        2.56798   0.00459   0.03282   0.02846   0.06089   2.62887
   D64       -0.94771   0.00142   0.03505  -0.03386   0.00047  -0.94725
   D65        0.44465   0.00347   0.05091   0.02298   0.07407   0.51872
   D66       -3.07104   0.00030   0.05314  -0.03935   0.01364  -3.05740
         Item               Value     Threshold  Converged?
 Maximum Force            0.046868     0.000450     NO 
 RMS     Force            0.008867     0.000300     NO 
 Maximum Displacement     0.622217     0.001800     NO 
 RMS     Displacement     0.186902     0.001200     NO 
 Predicted change in Energy=-8.310330D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 16:56:55 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.666639   -1.058565    0.790879
      2          6           0        2.370858   -0.712385   -0.448920
      3          6           0        3.568619   -1.474748   -1.068517
      4          1           0        4.075850   -0.827148   -1.774909
      5          1           0        3.245699   -2.362394   -1.588776
      6          1           0        4.288238   -1.750725   -0.306545
      7          7           0        1.621151    0.208893   -1.320598
      8          1           0        1.718382   -1.600545   -0.714756
      9          1           0        1.379889   -0.283909   -2.167346
     10          1           0        2.194747    0.992202   -1.604990
     11          8           0        2.317270   -1.909833    1.547060
     12          1           0        1.782766   -2.135732    2.314510
     13          8           0        0.549436   -0.643636    1.074807
     14          1           0       -3.659691   -0.337839    2.437085
     15          6           0       -2.909794   -0.912941    1.896793
     16          8           0       -1.245964   -0.526133   -1.435453
     17          1           0       -2.367465    1.749026    0.223355
     18          1           0       -2.058928   -1.076124    2.531507
     19          1           0       -3.380787   -1.864241    1.670658
     20          6           0       -2.163926   -0.915366   -0.714415
     21          1           0       -1.623392    1.287277    1.581162
     22          7           0       -1.788228    1.020195    0.621023
     23          6           0       -2.447312   -0.286488    0.576985
     24          1           0       -2.538184   -2.390277   -1.803263
     25          8           0       -2.889441   -1.960494   -1.016289
     26          1           0       -1.581183   -0.884954    0.784355
     27         29           0       -0.066715    0.888840   -0.428655
     28         17           0        0.665508    2.985094    0.061104
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.467265   0.000000
     3  C    2.692228   1.549106   0.000000
     4  H    3.527197   2.162964   1.084278   0.000000
     5  H    3.139452   2.187955   1.078361   1.755214   0.000000
     6  H    2.925099   2.185124   1.083797   1.747626   1.762142
     7  N    2.463099   1.473308   2.586663   2.702836   3.053291
     8  H    1.601049   1.133676   1.887949   2.698096   1.917556
     9  H    3.071387   2.029434   2.723246   2.778007   2.852383
    10  H    3.197614   2.067155   2.874225   2.622490   3.515405
    11  O    1.311406   2.328238   2.931965   3.911558   3.301554
    12  H    1.869552   3.163592   3.882144   4.867646   4.174589
    13  O    1.225122   2.375720   3.794740   4.537637   4.161566
    14  H    5.621320   6.696031   8.113586   8.821503   8.245652
    15  C    4.710413   5.781684   7.146924   7.892273   7.220817
    16  O    3.704497   3.753577   4.920846   5.341118   4.854935
    17  H    4.947590   5.381654   6.877409   7.221221   7.189937
    18  H    4.112171   5.351472   6.692411   7.499514   6.838881
    19  H    5.186486   6.237050   7.479908   8.279427   7.401511
    20  C    4.118209   4.547082   5.770648   6.329869   5.667666
    21  H    4.117260   4.906518   6.450315   6.943729   6.861242
    22  N    4.035617   4.630833   6.146145   6.598529   6.454885
    23  C    4.191235   4.944555   6.349100   6.955240   6.435082
    24  H    5.116989   5.361740   6.218608   6.796294   5.787925
    25  O    4.983694   5.436031   6.476513   7.097553   6.174885
    26  H    3.252466   4.143595   5.504676   6.209283   5.577936
    27  Cu   2.878223   2.916521   4.383107   4.681651   4.784191
    28  Cl   4.229185   4.103620   5.440064   5.434572   6.162395
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.461467   0.000000
     8  H    2.606405   1.910645   0.000000
     9  H    3.751350   1.008982   1.989504   0.000000
    10  H    3.686775   1.011664   2.782405   1.615146   0.000000
    11  O    2.710328   3.632774   2.360114   4.161626   4.286285
    12  H    3.646306   4.328672   3.076853   4.866066   5.031519
    13  O    4.136716   2.759229   2.341932   3.366097   3.544619
    14  H    8.526038   6.504337   6.360204   6.826497   7.237529
    15  C    7.574182   5.669178   5.358451   5.942583   6.476758
    16  O    5.779399   2.962061   3.234365   2.736685   3.764648
    17  H    7.538397   4.545862   5.365988   4.887835   4.972867
    18  H    6.985423   5.480234   5.008125   5.876418   6.283497
    19  H    7.920615   6.185861   5.635712   6.315992   7.069350
    20  C    6.518788   3.994775   3.942307   3.881800   4.840452
    21  H    6.909433   4.484438   4.977771   5.053676   4.981649
    22  N    6.742538   4.006491   4.576997   4.417313   4.562895
    23  C    6.949262   4.516483   4.555035   4.709440   5.286281
    24  H    7.017779   4.928359   4.463953   4.463254   5.820748
    25  O    7.215734   5.014408   4.631687   4.728958   5.908803
    26  H    6.032389   3.985257   3.694122   4.223949   4.846683
    27  Cu   5.093901   2.026520   3.076599   2.547754   2.551207
    28  Cl   5.973886   3.244942   4.768499   4.020287   3.014310
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.962135   0.000000
    13  O    2.225200   2.298765   0.000000
    14  H    6.243987   5.733043   4.434643   0.000000
    15  C    5.332757   4.867219   3.565734   1.088579   0.000000
    16  O    4.848366   5.081953   3.088474   4.567065   3.744572
    17  H    6.089843   6.057119   3.867572   3.305368   3.190703
    18  H    4.562380   3.991049   3.018706   1.765339   1.073994
    19  H    5.699579   5.210617   4.158313   1.730636   1.085331
    20  C    5.117065   5.122505   3.261516   3.535930   2.715645
    21  H    5.074593   4.884332   2.950593   2.742283   2.568153
    22  N    5.128131   5.057645   2.904983   2.940189   2.573425
    23  C    5.126162   4.932773   3.058738   2.220917   1.532392
    24  H    5.918693   5.974233   4.568089   4.842606   4.001379
    25  O    5.803720   5.740597   4.234699   3.892568   3.095776
    26  H    4.102442   3.901534   2.163824   2.711281   1.733063
    27  Cu   4.173656   4.482586   2.233500   4.756752   4.091115
    28  Cl   5.375564   5.705170   3.769448   5.949329   5.598858
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.030801   0.000000
    18  H    4.086585   3.661179   0.000000
    19  H    3.999491   4.022090   1.763378   0.000000
    20  C    1.230469   2.831930   3.251596   2.840719   0.000000
    21  H    3.539898   1.615704   2.584281   3.609502   3.226993
    22  N    2.629501   1.012348   2.849172   3.458027   2.381374
    23  C    2.355966   2.067546   2.143484   2.134666   1.464073
    24  H    2.297858   4.611958   4.554879   3.613146   1.871102
    25  O    2.221285   3.945847   3.749496   2.733197   1.307590
    26  H    2.273472   2.805497   1.821353   2.232287   1.608361
    27  Cu   2.099147   2.541356   4.073397   4.792666   2.781207
    28  Cl   4.268737   3.279194   5.478953   6.517607   4.880647
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.010134   0.000000
    23  C    2.040576   1.464155   0.000000
    24  H    5.080904   4.250990   3.178014   0.000000
    25  O    4.347142   3.574628   2.352934   0.963029   0.000000
    26  H    2.314146   1.923315   1.073007   3.142868   2.471972
    27  Cu   2.573201   2.020566   2.839005   4.330164   4.053616
    28  Cl   3.229895   3.192985   4.545220   6.529481   6.185246
                   26         27         28
    26  H    0.000000
    27  Cu   2.628946   0.000000
    28  Cl   4.532988   2.273828   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 8.15D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.550205   -1.163685    0.929972
      2          6           0        2.389894   -0.739856   -0.196153
      3          6           0        3.637615   -1.478983   -0.740776
      4          1           0        4.227473   -0.790867   -1.335940
      5          1           0        3.361328   -2.317293   -1.360264
      6          1           0        4.266157   -1.827684    0.070370
      7          7           0        1.752111    0.261116   -1.069035
      8          1           0        1.758323   -1.590789   -0.598958
      9          1           0        1.597886   -0.160581   -1.972600
     10          1           0        2.363798    1.051026   -1.228233
     11          8           0        2.103038   -2.083931    1.683173
     12          1           0        1.485114   -2.355705    2.368749
     13          8           0        0.414428   -0.747182    1.123517
     14          1           0       -3.913528   -0.453736    2.044791
     15          6           0       -3.117076   -1.002416    1.545174
     16          8           0       -1.095097   -0.400200   -1.548489
     17          1           0       -2.359787    1.766425    0.152113
     18          1           0       -2.342694   -1.231883    2.253087
     19          1           0       -3.573437   -1.923274    1.196324
     20          6           0       -2.091311   -0.822889   -0.962874
     21          1           0       -1.774351    1.186760    1.541988
     22          7           0       -1.837211    0.997015    0.551828
     23          6           0       -2.505162   -0.287828    0.335566
     24          1           0       -2.364619   -2.202337   -2.197155
     25          8           0       -2.793674   -1.825966   -1.421474
     26          1           0       -1.674938   -0.919107    0.587675
     27         29           0       -0.013532    0.908124   -0.313610
     28         17           0        0.689227    2.944630    0.413760
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5832331      0.4216845      0.3268356
 Leave Link  202 at Mon Jul 26 16:56:55 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1590.4470067380 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2131
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.46D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     147
 GePol: Fraction of low-weight points (<1% of avg)   =       6.90%
 GePol: Cavity surface area                          =    290.335 Ang**2
 GePol: Cavity volume                                =    301.716 Ang**3
 Leave Link  301 at Mon Jul 26 16:56:55 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.62D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  6.99D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 16:56:56 2021, MaxMem=  4294967296 cpu:        19.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 16:56:57 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30269.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999379    0.013528    0.017419   -0.027489 Ang=   4.04 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7533 S= 0.5017
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2747.89940209872    
 Leave Link  401 at Mon Jul 26 16:57:01 2021, MaxMem=  4294967296 cpu:        60.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 900000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13623483.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for   2122.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.39D-15 for   1533    187.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.44D-15 for   2122.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.15D-10 for   1774   1480.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.11D-15 for    443.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.28D-15 for   1676    385.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.44D-15 for     41.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.73D-16 for   2111    606.
 E= -2747.28840813181    
 DIIS: error= 9.40D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.28840813181     IErMin= 1 ErrMin= 9.40D-03
 ErrMax= 9.40D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.93D-01 BMatP= 4.93D-01
 IDIUse=3 WtCom= 9.06D-01 WtEn= 9.40D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.478 Goal=   None    Shift=    0.000
 Gap=     0.474 Goal=   None    Shift=    0.000
 GapD=    0.474 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.28D-02 MaxDP=5.89D-01              OVMax= 6.57D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.28D-02    CP:  1.01D+00
 E= -2747.43372559397     Delta-E=       -0.145317462156 Rises=F Damp=F
 DIIS: error= 1.54D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.43372559397     IErMin= 2 ErrMin= 1.54D-03
 ErrMax= 1.54D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-02 BMatP= 4.93D-01
 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.54D-02
 Coeff-Com: -0.673D-01 0.107D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.663D-01 0.107D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=2.74D-03 MaxDP=2.60D-01 DE=-1.45D-01 OVMax= 1.82D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.40D-03    CP:  9.94D-01  1.04D+00
 E= -2747.43843666251     Delta-E=       -0.004711068543 Rises=F Damp=F
 DIIS: error= 1.32D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.43843666251     IErMin= 3 ErrMin= 1.32D-03
 ErrMax= 1.32D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-02 BMatP= 1.55D-02
 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.32D-02
 Coeff-Com: -0.550D-01 0.515D+00 0.540D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.542D-01 0.508D+00 0.546D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.16D-03 MaxDP=2.11D-01 DE=-4.71D-03 OVMax= 9.64D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  7.23D-04    CP:  1.01D+00  1.07D+00  3.43D-01
 E= -2747.44019283668     Delta-E=       -0.001756174172 Rises=F Damp=F
 DIIS: error= 5.65D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.44019283668     IErMin= 4 ErrMin= 5.65D-04
 ErrMax= 5.65D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-03 BMatP= 1.12D-02
 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.65D-03
 Coeff-Com: -0.122D-01 0.459D-01 0.244D+00 0.722D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.121D-01 0.456D-01 0.243D+00 0.724D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=8.25D-04 MaxDP=8.52D-02 DE=-1.76D-03 OVMax= 3.37D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.57D-04    CP:  1.00D+00  1.05D+00  5.87D-01  6.72D-01
 E= -2747.44035766811     Delta-E=       -0.000164831429 Rises=F Damp=F
 DIIS: error= 2.12D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.44035766811     IErMin= 5 ErrMin= 2.12D-04
 ErrMax= 2.12D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-04 BMatP= 1.22D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.12D-03
 Coeff-Com:  0.138D-02-0.488D-01 0.561D-01 0.385D+00 0.606D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.137D-02-0.487D-01 0.560D-01 0.384D+00 0.607D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.27D-04 MaxDP=2.27D-02 DE=-1.65D-04 OVMax= 2.70D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.84D-05    CP:  1.00D+00  1.06D+00  5.28D-01  8.27D-01  7.32D-01
 E= -2747.44041077026     Delta-E=       -0.000053102148 Rises=F Damp=F
 DIIS: error= 1.66D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.44041077026     IErMin= 6 ErrMin= 1.66D-04
 ErrMax= 1.66D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-05 BMatP= 2.38D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.66D-03
 Coeff-Com:  0.136D-02-0.237D-01 0.667D-02 0.102D+00 0.240D+00 0.674D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.136D-02-0.237D-01 0.665D-02 0.101D+00 0.240D+00 0.674D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=5.83D-05 MaxDP=5.75D-03 DE=-5.31D-05 OVMax= 2.34D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.68D-05    CP:  1.00D+00  1.06D+00  5.46D-01  8.18D-01  7.59D-01
                    CP:  1.00D+00
 E= -2747.44042706589     Delta-E=       -0.000016295628 Rises=F Damp=F
 DIIS: error= 1.51D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.44042706589     IErMin= 7 ErrMin= 1.51D-04
 ErrMax= 1.51D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-05 BMatP= 2.35D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03
 Coeff-Com:  0.112D-03 0.660D-02-0.155D-01-0.893D-01-0.115D+00 0.235D+00
 Coeff-Com:  0.978D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:      0.111D-03 0.659D-02-0.155D-01-0.891D-01-0.115D+00 0.235D+00
 Coeff:      0.978D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.60D-05 MaxDP=3.01D-03 DE=-1.63D-05 OVMax= 3.70D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.42D-05    CP:  1.00D+00  1.06D+00  5.41D-01  8.29D-01  7.82D-01
                    CP:  1.28D+00  1.47D+00
 E= -2747.44044756279     Delta-E=       -0.000020496906 Rises=F Damp=F
 DIIS: error= 1.35D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.44044756279     IErMin= 8 ErrMin= 1.35D-04
 ErrMax= 1.35D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.16D-06 BMatP= 1.25D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.35D-03
 Coeff-Com: -0.792D-03 0.148D-01-0.454D-02-0.642D-01-0.149D+00-0.361D+00
 Coeff-Com:  0.703D-01 0.149D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.791D-03 0.148D-01-0.453D-02-0.641D-01-0.149D+00-0.361D+00
 Coeff:      0.702D-01 0.149D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=6.62D-05 MaxDP=6.81D-03 DE=-2.05D-05 OVMax= 6.10D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.16D-05    CP:  1.00D+00  1.06D+00  5.42D-01  8.21D-01  8.42D-01
                    CP:  1.63D+00  2.43D+00  2.53D+00
 E= -2747.44047433070     Delta-E=       -0.000026767902 Rises=F Damp=F
 DIIS: error= 1.04D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.44047433070     IErMin= 9 ErrMin= 1.04D-04
 ErrMax= 1.04D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-06 BMatP= 8.16D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03
 Coeff-Com: -0.454D-03-0.204D-02 0.159D-01 0.819D-01 0.846D-01-0.420D+00
 Coeff-Com: -0.113D+01 0.544D+00 0.182D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.454D-03-0.203D-02 0.159D-01 0.818D-01 0.845D-01-0.420D+00
 Coeff:     -0.112D+01 0.543D+00 0.182D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.17D-04 MaxDP=1.26D-02 DE=-2.68D-05 OVMax= 1.11D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.52D-05    CP:  1.00D+00  1.06D+00  5.40D-01  8.14D-01  9.10D-01
                    CP:  2.19D+00  3.00D+00  3.00D+00  2.78D+00
 E= -2747.44050511987     Delta-E=       -0.000030789170 Rises=F Damp=F
 DIIS: error= 5.41D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.44050511987     IErMin=10 ErrMin= 5.41D-05
 ErrMax= 5.41D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-06 BMatP= 5.20D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.275D-03-0.105D-01 0.936D-02 0.767D-01 0.137D+00-0.131D-02
 Coeff-Com: -0.582D+00-0.674D+00 0.921D+00 0.112D+01
 Coeff:      0.275D-03-0.105D-01 0.936D-02 0.767D-01 0.137D+00-0.131D-02
 Coeff:     -0.582D+00-0.674D+00 0.921D+00 0.112D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=9.57D-05 MaxDP=1.18D-02 DE=-3.08D-05 OVMax= 8.25D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.01D-05    CP:  1.00D+00  1.05D+00  5.40D-01  8.07D-01  9.58D-01
                    CP:  2.54D+00  3.00D+00  3.00D+00  3.00D+00  1.96D+00
 E= -2747.44051364075     Delta-E=       -0.000008520886 Rises=F Damp=F
 DIIS: error= 1.25D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.44051364075     IErMin=11 ErrMin= 1.25D-05
 ErrMax= 1.25D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-07 BMatP= 1.72D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.109D-03-0.202D-02 0.128D-03 0.587D-02 0.202D-01 0.376D-01
 Coeff-Com:  0.292D-01-0.202D+00-0.328D-01 0.219D+00 0.925D+00
 Coeff:      0.109D-03-0.202D-02 0.128D-03 0.587D-02 0.202D-01 0.376D-01
 Coeff:      0.292D-01-0.202D+00-0.328D-01 0.219D+00 0.925D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.89D-05 MaxDP=2.43D-03 DE=-8.52D-06 OVMax= 1.21D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.03D-06    CP:  1.00D+00  1.05D+00  5.41D-01  8.05D-01  9.71D-01
                    CP:  2.59D+00  3.00D+00  3.00D+00  3.00D+00  2.13D+00
                    CP:  1.24D+00
 E= -2747.44051395900     Delta-E=       -0.000000318249 Rises=F Damp=F
 DIIS: error= 7.19D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.44051395900     IErMin=12 ErrMin= 7.19D-06
 ErrMax= 7.19D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.53D-08 BMatP= 1.60D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.211D-04 0.119D-02-0.970D-03-0.109D-01-0.133D-01-0.314D-02
 Coeff-Com:  0.100D+00 0.570D-01-0.134D+00-0.135D+00 0.148D+00 0.992D+00
 Coeff:     -0.211D-04 0.119D-02-0.970D-03-0.109D-01-0.133D-01-0.314D-02
 Coeff:      0.100D+00 0.570D-01-0.134D+00-0.135D+00 0.148D+00 0.992D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=9.34D-06 MaxDP=1.09D-03 DE=-3.18D-07 OVMax= 3.12D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.09D-06    CP:  1.00D+00  1.05D+00  5.42D-01  8.02D-01  9.77D-01
                    CP:  2.60D+00  3.00D+00  3.00D+00  3.00D+00  2.17D+00
                    CP:  1.32D+00  1.39D+00
 E= -2747.44051404810     Delta-E=       -0.000000089104 Rises=F Damp=F
 DIIS: error= 5.79D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.44051404810     IErMin=13 ErrMin= 5.79D-06
 ErrMax= 5.79D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-08 BMatP= 6.53D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.236D-04 0.369D-03 0.284D-03-0.140D-02-0.144D-02-0.148D-01
 Coeff-Com: -0.774D-02 0.382D-01 0.200D-01-0.455D-01-0.219D+00 0.104D+00
 Coeff-Com:  0.113D+01
 Coeff:     -0.236D-04 0.369D-03 0.284D-03-0.140D-02-0.144D-02-0.148D-01
 Coeff:     -0.774D-02 0.382D-01 0.200D-01-0.455D-01-0.219D+00 0.104D+00
 Coeff:      0.113D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.92D-06 MaxDP=5.18D-04 DE=-8.91D-08 OVMax= 1.36D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.50D-06    CP:  1.00D+00  1.05D+00  5.43D-01  8.01D-01  9.82D-01
                    CP:  2.61D+00  3.00D+00  3.00D+00  3.00D+00  2.17D+00
                    CP:  1.33D+00  1.52D+00  1.65D+00
 E= -2747.44051411145     Delta-E=       -0.000000063347 Rises=F Damp=F
 DIIS: error= 4.73D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.44051411145     IErMin=14 ErrMin= 4.73D-06
 ErrMax= 4.73D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-08 BMatP= 3.28D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.110D-04-0.524D-03 0.341D-03 0.462D-02 0.522D-02 0.424D-02
 Coeff-Com: -0.422D-01-0.254D-01 0.523D-01 0.611D-01-0.425D-01-0.502D+00
 Coeff-Com: -0.108D+00 0.159D+01
 Coeff:      0.110D-04-0.524D-03 0.341D-03 0.462D-02 0.522D-02 0.424D-02
 Coeff:     -0.422D-01-0.254D-01 0.523D-01 0.611D-01-0.425D-01-0.502D+00
 Coeff:     -0.108D+00 0.159D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.78D-06 MaxDP=4.49D-04 DE=-6.33D-08 OVMax= 2.08D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.12D-06    CP:  1.00D+00  1.05D+00  5.44D-01  8.00D-01  9.87D-01
                    CP:  2.61D+00  3.00D+00  3.00D+00  3.00D+00  2.17D+00
                    CP:  1.34D+00  1.61D+00  2.37D+00  2.08D+00
 E= -2747.44051418159     Delta-E=       -0.000000070138 Rises=F Damp=F
 DIIS: error= 3.60D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.44051418159     IErMin=15 ErrMin= 3.60D-06
 ErrMax= 3.60D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-08 BMatP= 2.00D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.209D-04-0.386D-03-0.310D-03 0.243D-02 0.577D-03 0.165D-01
 Coeff-Com: -0.771D-02-0.296D-01-0.764D-02 0.515D-01 0.163D+00-0.335D+00
 Coeff-Com: -0.105D+01 0.795D+00 0.140D+01
 Coeff:      0.209D-04-0.386D-03-0.310D-03 0.243D-02 0.577D-03 0.165D-01
 Coeff:     -0.771D-02-0.296D-01-0.764D-02 0.515D-01 0.163D+00-0.335D+00
 Coeff:     -0.105D+01 0.795D+00 0.140D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.87D-06 MaxDP=2.80D-04 DE=-7.01D-08 OVMax= 2.92D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.10D-06    CP:  1.00D+00  1.05D+00  5.44D-01  7.99D-01  9.91D-01
                    CP:  2.61D+00  3.00D+00  3.00D+00  3.00D+00  2.16D+00
                    CP:  1.35D+00  1.73D+00  2.97D+00  3.00D+00  2.09D+00
 E= -2747.44051424330     Delta-E=       -0.000000061712 Rises=F Damp=F
 DIIS: error= 1.86D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.44051424330     IErMin=16 ErrMin= 1.86D-06
 ErrMax= 1.86D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-09 BMatP= 1.29D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.456D-05 0.310D-03-0.464D-03-0.246D-02-0.503D-02 0.478D-02
 Coeff-Com:  0.258D-01 0.137D-01-0.437D-01-0.268D-01 0.756D-01 0.186D+00
 Coeff-Com: -0.306D+00-0.683D+00 0.550D+00 0.121D+01
 Coeff:     -0.456D-05 0.310D-03-0.464D-03-0.246D-02-0.503D-02 0.478D-02
 Coeff:      0.258D-01 0.137D-01-0.437D-01-0.268D-01 0.756D-01 0.186D+00
 Coeff:     -0.306D+00-0.683D+00 0.550D+00 0.121D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.94D-06 MaxDP=2.88D-04 DE=-6.17D-08 OVMax= 2.21D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  9.35D-07    CP:  1.00D+00  1.05D+00  5.44D-01  7.99D-01  9.93D-01
                    CP:  2.62D+00  3.00D+00  3.00D+00  3.00D+00  2.16D+00
                    CP:  1.38D+00  1.90D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.09D+00
 E= -2747.44051426516     Delta-E=       -0.000000021855 Rises=F Damp=F
 DIIS: error= 7.16D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.44051426516     IErMin=17 ErrMin= 7.16D-07
 ErrMax= 7.16D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-09 BMatP= 5.12D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.631D-05 0.215D-03-0.131D-03-0.145D-02-0.223D-02-0.188D-02
 Coeff-Com:  0.110D-01 0.131D-01-0.155D-01-0.230D-01-0.873D-02 0.190D+00
 Coeff-Com:  0.172D+00-0.557D+00-0.188D+00 0.545D+00 0.867D+00
 Coeff:     -0.631D-05 0.215D-03-0.131D-03-0.145D-02-0.223D-02-0.188D-02
 Coeff:      0.110D-01 0.131D-01-0.155D-01-0.230D-01-0.873D-02 0.190D+00
 Coeff:      0.172D+00-0.557D+00-0.188D+00 0.545D+00 0.867D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.48D-06 MaxDP=2.26D-04 DE=-2.19D-08 OVMax= 8.13D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  7.09D-07    CP:  1.00D+00  1.05D+00  5.43D-01  7.99D-01  9.93D-01
                    CP:  2.62D+00  3.00D+00  3.00D+00  3.00D+00  2.17D+00
                    CP:  1.39D+00  2.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.66D+00  1.33D+00
 E= -2747.44051426802     Delta-E=       -0.000000002862 Rises=F Damp=F
 DIIS: error= 2.84D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.44051426802     IErMin=18 ErrMin= 2.84D-07
 ErrMax= 2.84D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-10 BMatP= 1.59D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.179D-06-0.255D-04 0.514D-04 0.313D-03 0.508D-03-0.107D-02
 Coeff-Com: -0.402D-02-0.117D-03 0.647D-02 0.891D-03-0.192D-01 0.144D-01
 Coeff-Com:  0.128D+00 0.227D-01-0.210D+00-0.185D+00 0.238D+00 0.101D+01
 Coeff:     -0.179D-06-0.255D-04 0.514D-04 0.313D-03 0.508D-03-0.107D-02
 Coeff:     -0.402D-02-0.117D-03 0.647D-02 0.891D-03-0.192D-01 0.144D-01
 Coeff:      0.128D+00 0.227D-01-0.210D+00-0.185D+00 0.238D+00 0.101D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.02D-06 MaxDP=1.41D-04 DE=-2.86D-09 OVMax= 2.64D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.97D-07    CP:  1.00D+00  1.05D+00  5.43D-01  8.00D-01  9.93D-01
                    CP:  2.62D+00  3.00D+00  3.00D+00  3.00D+00  2.17D+00
                    CP:  1.40D+00  2.08D+00  2.96D+00  3.00D+00  3.00D+00
                    CP:  2.91D+00  1.53D+00  1.63D+00
 E= -2747.44051426845     Delta-E=       -0.000000000435 Rises=F Damp=F
 DIIS: error= 1.30D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.44051426845     IErMin=19 ErrMin= 1.30D-07
 ErrMax= 1.30D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-11 BMatP= 3.26D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.518D-06-0.301D-04 0.206D-04 0.265D-03 0.314D-03 0.102D-04
 Coeff-Com: -0.257D-02-0.132D-02 0.374D-02 0.279D-02-0.501D-02-0.227D-01
 Coeff-Com:  0.102D-01 0.819D-01-0.267D-01-0.124D+00-0.481D-01 0.268D+00
 Coeff-Com:  0.863D+00
 Coeff:      0.518D-06-0.301D-04 0.206D-04 0.265D-03 0.314D-03 0.102D-04
 Coeff:     -0.257D-02-0.132D-02 0.374D-02 0.279D-02-0.501D-02-0.227D-01
 Coeff:      0.102D-01 0.819D-01-0.267D-01-0.124D+00-0.481D-01 0.268D+00
 Coeff:      0.863D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.31D-07 MaxDP=4.34D-05 DE=-4.35D-10 OVMax= 5.00D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.08D-07    CP:  1.00D+00  1.05D+00  5.43D-01  8.00D-01  9.93D-01
                    CP:  2.62D+00  3.00D+00  3.00D+00  3.00D+00  2.17D+00
                    CP:  1.41D+00  2.11D+00  2.94D+00  3.00D+00  3.00D+00
                    CP:  2.96D+00  1.58D+00  1.80D+00  1.24D+00
 E= -2747.44051426849     Delta-E=       -0.000000000034 Rises=F Damp=F
 DIIS: error= 1.03D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.44051426849     IErMin=20 ErrMin= 1.03D-07
 ErrMax= 1.03D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.24D-12 BMatP= 3.43D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.924D-07-0.334D-05 0.175D-06 0.262D-04 0.135D-04 0.126D-03
 Coeff-Com: -0.768D-04-0.296D-03 0.106D-03 0.536D-03 0.101D-02-0.921D-02
 Coeff-Com: -0.170D-01 0.172D-01 0.276D-01-0.154D-02-0.437D-01-0.918D-01
 Coeff-Com:  0.191D+00 0.926D+00
 Coeff:      0.924D-07-0.334D-05 0.175D-06 0.262D-04 0.135D-04 0.126D-03
 Coeff:     -0.768D-04-0.296D-03 0.106D-03 0.536D-03 0.101D-02-0.921D-02
 Coeff:     -0.170D-01 0.172D-01 0.276D-01-0.154D-02-0.437D-01-0.918D-01
 Coeff:      0.191D+00 0.926D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.81D-07 MaxDP=2.39D-05 DE=-3.37D-11 OVMax= 1.73D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.44051426876     Delta-E=       -0.000000000270 Rises=F Damp=F
 DIIS: error= 9.22D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.44051426876     IErMin=20 ErrMin= 9.22D-08
 ErrMax= 9.22D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-12 BMatP= 9.24D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.608D-05-0.301D-05-0.674D-04-0.516D-04-0.239D-04 0.628D-03
 Coeff-Com:  0.243D-03-0.882D-03-0.612D-03 0.133D-02 0.676D-02-0.132D-02
 Coeff-Com: -0.229D-01 0.387D-02 0.319D-01 0.185D-01-0.540D-01-0.256D+00
 Coeff-Com: -0.153D+00 0.143D+01
 Coeff:      0.608D-05-0.301D-05-0.674D-04-0.516D-04-0.239D-04 0.628D-03
 Coeff:      0.243D-03-0.882D-03-0.612D-03 0.133D-02 0.676D-02-0.132D-02
 Coeff:     -0.229D-01 0.387D-02 0.319D-01 0.185D-01-0.540D-01-0.256D+00
 Coeff:     -0.153D+00 0.143D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.27D-07 MaxDP=1.50D-05 DE=-2.70D-10 OVMax= 2.12D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.27D-07    CP:  1.00D+00
 E= -2747.44051426876     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 7.50D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.44051426876     IErMin=20 ErrMin= 7.50D-08
 ErrMax= 7.50D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-12 BMatP= 5.05D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.102D-05 0.229D-06-0.119D-07-0.270D-04-0.136D-03 0.986D-04
 Coeff-Com:  0.104D-03-0.990D-04-0.583D-03 0.413D-02 0.944D-02-0.309D-02
 Coeff-Com: -0.171D-01-0.992D-02 0.174D-01 0.710D-01-0.137D-01-0.521D+00
 Coeff-Com: -0.591D+00 0.205D+01
 Coeff:     -0.102D-05 0.229D-06-0.119D-07-0.270D-04-0.136D-03 0.986D-04
 Coeff:      0.104D-03-0.990D-04-0.583D-03 0.413D-02 0.944D-02-0.309D-02
 Coeff:     -0.171D-01-0.992D-02 0.174D-01 0.710D-01-0.137D-01-0.521D+00
 Coeff:     -0.591D+00 0.205D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.33D-07 MaxDP=3.26D-05 DE=-3.64D-12 OVMax= 3.38D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  6.81D-08    CP:  1.00D+00  2.17D+00
 E= -2747.44051426883     Delta-E=       -0.000000000067 Rises=F Damp=F
 DIIS: error= 4.91D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.44051426883     IErMin=20 ErrMin= 4.91D-08
 ErrMax= 4.91D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-12 BMatP= 3.20D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.275D-04-0.156D-04 0.876D-05-0.321D-03 0.124D-03 0.355D-03
 Coeff-Com:  0.808D-04-0.108D-02-0.363D-02 0.459D-03 0.127D-01-0.232D-03
 Coeff-Com: -0.177D-01-0.131D-01 0.212D-01 0.176D+00 0.170D+00-0.939D+00
 Coeff-Com: -0.242D+00 0.184D+01
 Coeff:      0.275D-04-0.156D-04 0.876D-05-0.321D-03 0.124D-03 0.355D-03
 Coeff:      0.808D-04-0.108D-02-0.363D-02 0.459D-03 0.127D-01-0.232D-03
 Coeff:     -0.177D-01-0.131D-01 0.212D-01 0.176D+00 0.170D+00-0.939D+00
 Coeff:     -0.242D+00 0.184D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.36D-07 MaxDP=4.33D-05 DE=-6.73D-11 OVMax= 3.69D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.65D-08    CP:  1.00D+00  3.00D+00  2.68D+00
 E= -2747.44051426883     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 2.37D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.44051426883     IErMin=20 ErrMin= 2.37D-08
 ErrMax= 2.37D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.60D-13 BMatP= 1.63D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.109D-04 0.216D-04 0.589D-04 0.965D-05-0.523D-04-0.208D-04
 Coeff-Com:  0.594D-04-0.248D-02-0.459D-02 0.342D-02 0.883D-02 0.174D-02
 Coeff-Com: -0.108D-01-0.334D-01 0.461D-01 0.309D+00 0.609D-01-0.115D+01
 Coeff-Com:  0.601D+00 0.117D+01
 Coeff:     -0.109D-04 0.216D-04 0.589D-04 0.965D-05-0.523D-04-0.208D-04
 Coeff:      0.594D-04-0.248D-02-0.459D-02 0.342D-02 0.883D-02 0.174D-02
 Coeff:     -0.108D-01-0.334D-01 0.461D-01 0.309D+00 0.609D-01-0.115D+01
 Coeff:      0.601D+00 0.117D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.66D-07 MaxDP=2.20D-05 DE=-5.46D-12 OVMax= 2.13D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  4.88D-08    CP:  1.00D+00  3.00D+00  3.00D+00  2.63D+00
 E= -2747.44051426877     Delta-E=        0.000000000064 Rises=F Damp=F
 DIIS: error= 8.53D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.44051426883     IErMin=20 ErrMin= 8.53D-09
 ErrMax= 8.53D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-13 BMatP= 5.60D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.636D-05 0.172D-04-0.512D-04 0.658D-05 0.887D-04 0.266D-03
 Coeff-Com: -0.149D-02-0.331D-02 0.198D-02 0.486D-02 0.149D-02-0.419D-02
 Coeff-Com: -0.133D-01 0.988D-02 0.109D+00 0.117D+00-0.413D+00-0.887D-01
 Coeff-Com:  0.468D+00 0.811D+00
 Coeff:      0.636D-05 0.172D-04-0.512D-04 0.658D-05 0.887D-04 0.266D-03
 Coeff:     -0.149D-02-0.331D-02 0.198D-02 0.486D-02 0.149D-02-0.419D-02
 Coeff:     -0.133D-01 0.988D-02 0.109D+00 0.117D+00-0.413D+00-0.887D-01
 Coeff:      0.468D+00 0.811D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.74D-08 MaxDP=4.81D-06 DE= 6.37D-11 OVMax= 7.18D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  9.84D-09    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  1.37D+00
 E= -2747.44051426880     Delta-E=       -0.000000000030 Rises=F Damp=F
 DIIS: error= 2.73D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.44051426883     IErMin=20 ErrMin= 2.73D-09
 ErrMax= 2.73D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-14 BMatP= 1.71D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.235D-04-0.716D-05-0.357D-04-0.114D-04 0.122D-03 0.427D-03
 Coeff-Com:  0.115D-03-0.786D-03-0.512D-03 0.596D-03 0.102D-02 0.137D-02
 Coeff-Com: -0.132D-01-0.412D-01 0.376D-01 0.162D+00-0.166D+00-0.202D+00
 Coeff-Com:  0.111D+00 0.111D+01
 Coeff:      0.235D-04-0.716D-05-0.357D-04-0.114D-04 0.122D-03 0.427D-03
 Coeff:      0.115D-03-0.786D-03-0.512D-03 0.596D-03 0.102D-02 0.137D-02
 Coeff:     -0.132D-01-0.412D-01 0.376D-01 0.162D+00-0.166D+00-0.202D+00
 Coeff:      0.111D+00 0.111D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.91D-08 MaxDP=2.10D-06 DE=-3.00D-11 OVMax= 2.34D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.27D-08    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  1.44D+00
                    CP:  2.13D+00
 E= -2747.44051426879     Delta-E=        0.000000000010 Rises=F Damp=F
 DIIS: error= 1.52D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.44051426883     IErMin=20 ErrMin= 1.52D-09
 ErrMax= 1.52D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.03D-15 BMatP= 3.08D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.869D-06-0.603D-05-0.134D-04 0.653D-06 0.522D-03 0.803D-03
 Coeff-Com: -0.827D-03-0.134D-02-0.501D-04 0.142D-02 0.348D-02-0.814D-02
 Coeff-Com: -0.390D-01-0.217D-02 0.143D+00-0.581D-01-0.163D+00-0.904D-01
 Coeff-Com:  0.373D+00 0.841D+00
 Coeff:      0.869D-06-0.603D-05-0.134D-04 0.653D-06 0.522D-03 0.803D-03
 Coeff:     -0.827D-03-0.134D-02-0.501D-04 0.142D-02 0.348D-02-0.814D-02
 Coeff:     -0.390D-01-0.217D-02 0.143D+00-0.581D-01-0.163D+00-0.904D-01
 Coeff:      0.373D+00 0.841D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=6.45D-09 MaxDP=9.55D-07 DE= 1.00D-11 OVMax= 5.73D-08

 Error on total polarization charges =  0.01457
 SCF Done:  E(UBHandHLYP) =  -2747.44051427     A.U. after   27 cycles
            NFock= 27  Conv=0.64D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739301408487D+03 PE=-9.687043783380D+03 EE= 2.609854853885D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Mon Jul 26 17:01:13 2021, MaxMem=  4294967296 cpu:      4003.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.12020673D+03


 **** Warning!!: The largest beta MO coefficient is  0.11923467D+03

 Leave Link  801 at Mon Jul 26 17:01:14 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 17:01:15 2021, MaxMem=  4294967296 cpu:        22.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 17:01:15 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     273
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 17:05:52 2021, MaxMem=  4294967296 cpu:      4377.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 900000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.13D+02 2.03D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.18D+01 4.80D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.85D-01 1.40D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.72D-03 6.03D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.19D-05 4.83D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.89D-07 3.57D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.94D-09 4.22D-06.
     30 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.02D-11 4.09D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.10D-13 2.47D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 6.92D-15 5.48D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 2.10D-15 3.01D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   627 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      158.07 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 17:24:34 2021, MaxMem=  4294967296 cpu:     17854.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     273
 Leave Link  701 at Mon Jul 26 17:24:49 2021, MaxMem=  4294967296 cpu:       217.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 17:24:49 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 17:28:33 2021, MaxMem=  4294967296 cpu:      3558.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-7.62372072D-01-4.03344582D+00-1.01057392D+00
 Polarizability= 1.64673039D+02 4.18270997D+00 1.60121582D+02
                -1.29178641D+01 2.42711461D+00 1.49425406D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.019626280    0.027236052    0.028299355
      2        6          -0.055367672   -0.068624325   -0.046407458
      3        6           0.022642081    0.023980648    0.016360325
      4        1           0.000668524    0.000402963    0.000327674
      5        1          -0.000157528   -0.001360724   -0.001240538
      6        1           0.000137272   -0.000967927   -0.000200116
      7        7           0.012167552    0.016922559    0.006845441
      8        1          -0.000219970   -0.000058783   -0.003770183
      9        1          -0.000128815    0.002707120   -0.002641693
     10        1          -0.000243757    0.001136180    0.002760819
     11        8           0.000021796   -0.001531940    0.000430919
     12        1          -0.000760172   -0.001770954   -0.000857720
     13        8           0.003261952    0.000539799   -0.001362394
     14        1           0.001982483    0.002556912   -0.003022766
     15        6          -0.054040693    0.002544444   -0.003301670
     16        8           0.000216103    0.002899089    0.001243483
     17        1          -0.002331760   -0.000642925    0.002228804
     18        1           0.003218852    0.000591226    0.005882645
     19        1           0.003137614   -0.002114178    0.001790336
     20        6          -0.037285740    0.002285228   -0.020712897
     21        1           0.002050636    0.000778083   -0.000695232
     22        7          -0.013797622    0.011001244   -0.003659479
     23        6           0.055553401   -0.007261774    0.015760086
     24        1           0.000349625   -0.000848101    0.000306025
     25        8           0.003262157   -0.001287148    0.001721112
     26        1           0.036364701   -0.011428828    0.003611054
     27       29          -0.000869096    0.002511809    0.001604756
     28       17           0.000541796   -0.000195746   -0.001300685
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.068624325 RMS     0.016843928
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jul 26 17:28:33 2021, MaxMem=  4294967296 cpu:         5.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.027460796 RMS     0.005649385
 Search for a local minimum.
 Step number   4 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .56494D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -8.23D-02 DEPred=-8.31D-02 R= 9.90D-01
 TightC=F SS=  1.41D+00  RLast= 1.62D+00 DXNew= 8.4853D-01 4.8515D+00
 Trust test= 9.90D-01 RLast= 1.62D+00 DXMaxT set to 8.49D-01
 ITU=  1  0  1  0
 Use linear search instead of GDIIS.
 Linear search step of   1.029 exceeds DXMaxT=   0.849 but not scaled.
 Quartic linear search produced a step of  1.85515.
 Iteration  1 RMS(Cart)=  0.16393470 RMS(Int)=  0.14616638
 Iteration  2 RMS(Cart)=  0.13292124 RMS(Int)=  0.06105066
 Iteration  3 RMS(Cart)=  0.08266809 RMS(Int)=  0.02624775
 Iteration  4 RMS(Cart)=  0.00637445 RMS(Int)=  0.02559895
 Iteration  5 RMS(Cart)=  0.00007239 RMS(Int)=  0.02559890
 Iteration  6 RMS(Cart)=  0.00000853 RMS(Int)=  0.02559890
 Iteration  7 RMS(Cart)=  0.00000035 RMS(Int)=  0.02559890
 ITry= 1 IFail=0 DXMaxC= 1.26D+00 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.77273   0.00601  -0.03557   0.00000  -0.03557   2.73715
    R2        2.47820   0.00154  -0.01964   0.00000  -0.01964   2.45856
    R3        2.31515  -0.00311  -0.01992   0.00000  -0.01992   2.29522
    R4        2.92739   0.00107  -0.02892   0.00000  -0.02892   2.89847
    R5        2.78415   0.00375  -0.03917   0.00000  -0.03917   2.74498
    R6        2.14234   0.00106  -0.13194   0.00000  -0.13194   2.01040
    R7        2.04899   0.00033  -0.00145   0.00000  -0.00145   2.04754
    R8        2.03781   0.00178  -0.00410   0.00000  -0.00410   2.03370
    R9        2.04808   0.00020   0.00316   0.00000   0.00316   2.05124
   R10        1.90670   0.00093  -0.00168   0.00000  -0.00168   1.90502
   R11        1.91177  -0.00004   0.00291   0.00000   0.00291   1.91468
   R12        3.82957   0.00249   0.04168   0.00000   0.04168   3.87125
   R13        1.81817   0.00016   0.00250   0.00000   0.00250   1.82067
   R14        2.05712  -0.00151  -0.00548   0.00000  -0.00548   2.05163
   R15        2.02955   0.00593   0.02097   0.00000   0.02097   2.05052
   R16        2.05098   0.00011   0.00301   0.00000   0.00301   2.05398
   R17        2.89580  -0.00129  -0.10242   0.00000  -0.05901   2.83679
   R18        3.27501   0.01860   0.79041   0.00000   0.73508   4.01010
   R19        2.32525   0.00035  -0.02016   0.00000  -0.02262   2.30263
   R20        3.96681   0.00159   0.07208   0.00000   0.04877   4.01558
   R21        1.91306   0.00000   0.00270   0.00000   0.00270   1.91576
   R22        2.76670   0.00624  -0.00360   0.00000   0.01418   2.78087
   R23        2.47099  -0.00077  -0.01927   0.00000  -0.01927   2.45172
   R24        1.90888  -0.00012  -0.00354   0.00000  -0.00354   1.90534
   R25        2.76685   0.00392   0.01026   0.00000   0.02298   2.78983
   R26        3.81832   0.00167  -0.00243   0.00000   0.00134   3.81966
   R27        2.02769   0.02746   0.05388   0.00000   0.10028   2.12797
   R28        1.81986   0.00025   0.00203   0.00000   0.00203   1.82189
   R29        4.29691  -0.00028   0.01538   0.00000   0.01538   4.31229
    A1        1.98478   0.00097  -0.00620   0.00000  -0.00948   1.97529
    A2        2.15747  -0.00212   0.00316   0.00000  -0.00015   2.15732
    A3        2.13962   0.00105   0.00069   0.00000  -0.00262   2.13700
    A4        2.20551  -0.00120   0.12098   0.00000   0.01101   2.21652
    A5        1.98584   0.00405   0.12955   0.00000   0.02080   2.00664
    A6        1.30473   0.00757   0.24969   0.00000   0.22750   1.53223
    A7        2.05391   0.00232   0.04197   0.00000  -0.05380   2.00011
    A8        1.53645   0.00454   0.24236   0.00000   0.24192   1.77837
    A9        1.62912   0.00479   0.11037   0.00000   0.09965   1.72876
   A10        1.90535  -0.00006  -0.01183   0.00000  -0.01182   1.89353
   A11        1.94607   0.00043  -0.01811   0.00000  -0.01810   1.92796
   A12        1.93638   0.00075   0.03230   0.00000   0.03248   1.96886
   A13        1.89379  -0.00012   0.01708   0.00000   0.01692   1.91071
   A14        1.87497  -0.00036  -0.01771   0.00000  -0.01752   1.85745
   A15        1.90543  -0.00068  -0.00211   0.00000  -0.00195   1.90348
   A16        1.88892   0.00069  -0.08300   0.00000  -0.08198   1.80694
   A17        1.94118  -0.00341   0.01875   0.00000   0.01764   1.95881
   A18        1.95328   0.00772   0.11323   0.00000   0.11268   2.06596
   A19        1.85233   0.00080  -0.00043   0.00000  -0.00139   1.85094
   A20        1.91143  -0.00284  -0.00852   0.00000  -0.00499   1.90644
   A21        1.91365  -0.00331  -0.04619   0.00000  -0.05042   1.86322
   A22        1.91424   0.00043   0.00085   0.00000   0.00085   1.91509
   A23        1.90997  -0.00140  -0.00986   0.00000  -0.00439   1.90558
   A24        1.84162   0.00284   0.00661   0.00000   0.00247   1.84410
   A25        2.00359  -0.00531   0.05046   0.00000   0.06624   2.06983
   A26        2.56471  -0.00259  -0.04943   0.00000  -0.06590   2.49881
   A27        1.91109  -0.00229  -0.01072   0.00000  -0.00740   1.90368
   A28        1.90923   0.00455  -0.03083   0.00000  -0.04953   1.85971
   A29        1.34329  -0.00258   0.01382   0.00000   0.03809   1.38138
   A30        1.88582   0.00153  -0.00563   0.00000  -0.00911   1.87672
   A31        1.78554   0.00254   0.04354   0.00000   0.04631   1.83186
   A32        1.92973   0.00411  -0.00073   0.00000  -0.00676   1.92297
   A33        2.12398  -0.00476  -0.04572   0.00000  -0.01945   2.10453
   A34        2.13115   0.00251   0.01397   0.00000   0.00098   2.13213
   A35        2.02591   0.00215   0.02887   0.00000   0.01392   2.03982
   A36        1.85083  -0.00036  -0.00180   0.00000  -0.00032   1.85051
   A37        1.95318  -0.00017   0.01210   0.00000   0.00439   1.95757
   A38        1.90734  -0.00050   0.02428   0.00000   0.03175   1.93909
   A39        1.91560   0.00034  -0.00421   0.00000  -0.00438   1.91122
   A40        1.95190   0.00131   0.02570   0.00000   0.00758   1.95948
   A41        1.88586  -0.00058  -0.05333   0.00000  -0.03796   1.84790
   A42        2.26857  -0.00142   0.21514   0.00000   0.06291   2.33148
   A43        2.06552   0.00599   0.08378   0.00000  -0.02501   2.04051
   A44        1.89942   0.00015   0.01764   0.00000  -0.03036   1.86906
   A45        1.34350   0.00822   0.16731   0.00000   0.14433   1.48782
   A46        1.69974   0.00019  -0.08505   0.00000  -0.10445   1.59530
   A47        1.92089   0.00063   0.00157   0.00000   0.00157   1.92246
   A48        1.60143  -0.00081  -0.00385   0.00000  -0.00273   1.59870
   A49        1.70713  -0.00142   0.03306   0.00000   0.02710   1.73423
   A50        1.38407  -0.00072  -0.02660   0.00000  -0.03426   1.34980
   A51        2.70368  -0.00130  -0.11088   0.00000  -0.10753   2.59615
   A52        1.67351   0.00070   0.01040   0.00000   0.01856   1.69207
   A53        2.98550  -0.00153  -0.03045   0.00000  -0.03699   2.94851
   A54        2.90326   0.00588   0.00680   0.00000   0.00191   2.90517
    D1        0.26774  -0.01361  -0.47660   0.00000  -0.48632  -0.21858
    D2        3.10785   0.00693   0.18544   0.00000   0.20271  -2.97262
    D3        1.59115  -0.00075  -0.00044   0.00000  -0.00771   1.58344
    D4       -2.81996  -0.01161  -0.35753   0.00000  -0.36744   3.09579
    D5        0.02015   0.00893   0.30450   0.00000   0.32159   0.34175
    D6       -1.49655   0.00126   0.11863   0.00000   0.11117  -1.38538
    D7       -3.08279   0.00284   0.14563   0.00000   0.14539  -2.93741
    D8        0.00553   0.00075   0.02793   0.00000   0.02817   0.03370
    D9       -2.81848   0.01216   0.08157   0.00000   0.07489  -2.74359
   D10        1.37248   0.01208   0.07954   0.00000   0.07267   1.44516
   D11       -0.75545   0.01213   0.07201   0.00000   0.06522  -0.69023
   D12        0.63499  -0.00932  -0.63468   0.00000  -0.62331   0.01168
   D13       -1.45723  -0.00939  -0.63671   0.00000  -0.62552  -2.08275
   D14        2.69801  -0.00934  -0.64423   0.00000  -0.63297   2.06504
   D15        2.25364  -0.00155  -0.39003   0.00000  -0.39442   1.85922
   D16        0.16142  -0.00163  -0.39205   0.00000  -0.39663  -0.23522
   D17       -1.96652  -0.00158  -0.39958   0.00000  -0.40408  -2.37060
   D18       -1.98900  -0.01059  -0.68510   0.00000  -0.67600  -2.66500
   D19        2.26595  -0.01006  -0.64519   0.00000  -0.63617   1.62978
   D20        0.11885  -0.00886  -0.67723   0.00000  -0.67208  -0.55322
   D21        0.87920   0.00734  -0.05547   0.00000  -0.06423   0.81497
   D22       -1.14904   0.00787  -0.01555   0.00000  -0.02439  -1.17343
   D23        2.98705   0.00907  -0.04759   0.00000  -0.06030   2.92674
   D24       -0.68339  -0.00043  -0.38338   0.00000  -0.37969  -1.06308
   D25       -2.71162   0.00010  -0.34346   0.00000  -0.33986  -3.05148
   D26        1.42446   0.00130  -0.37550   0.00000  -0.37577   1.04870
   D27       -1.71875  -0.00269   0.49072   0.00000   0.48999  -1.22876
   D28        1.82873  -0.00038   0.59951   0.00000   0.59688   2.42561
   D29        0.37598   0.00122   0.45401   0.00000   0.45533   0.83132
   D30       -2.35973   0.00353   0.56279   0.00000   0.56223  -1.79750
   D31        2.40182  -0.00132   0.42141   0.00000   0.42366   2.82548
   D32       -0.33389   0.00099   0.53020   0.00000   0.53055   0.19666
   D33       -2.43391   0.00977   0.50065   0.00000   0.51864  -1.91527
   D34        1.08159  -0.00765  -0.18987   0.00000  -0.20903   0.87256
   D35        1.69473   0.01191   0.50073   0.00000   0.51717   2.21190
   D36       -1.07295  -0.00551  -0.18980   0.00000  -0.21050  -1.28345
   D37       -0.38455   0.01118   0.53508   0.00000   0.55735   0.17280
   D38        3.13096  -0.00624  -0.15545   0.00000  -0.17033   2.96063
   D39        0.14372  -0.00264   0.03545   0.00000   0.03169   0.17541
   D40       -2.92467  -0.00105   0.09884   0.00000   0.08656  -2.83811
   D41        2.52292   0.00553  -0.10337   0.00000  -0.10092   2.42200
   D42       -0.38034  -0.00036  -0.11017   0.00000  -0.10283  -0.48317
   D43       -1.79306  -0.00117  -0.13707   0.00000  -0.12933  -1.92239
   D44       -2.49809  -0.01270  -0.56217   0.00000  -0.59403  -3.09212
   D45        0.29697   0.00447   0.09270   0.00000   0.08160   0.37857
   D46       -1.33444   0.00160   0.13666   0.00000   0.14206  -1.19238
   D47        0.57448  -0.01416  -0.62213   0.00000  -0.64651  -0.07203
   D48       -2.91365   0.00301   0.03274   0.00000   0.02911  -2.88454
   D49        1.73813   0.00014   0.07670   0.00000   0.08958   1.82770
   D50        0.09514  -0.00016   0.03141   0.00000   0.03509   0.13023
   D51       -2.97711   0.00162   0.09302   0.00000   0.08934  -2.88778
   D52       -1.92446   0.00830   0.45962   0.00000   0.42427  -1.50019
   D53        1.51734  -0.00506  -0.17094   0.00000  -0.14158   1.37576
   D54        2.89099   0.00371  -0.01884   0.00000  -0.02372   2.86727
   D55        0.12544   0.00796   0.46213   0.00000   0.42375   0.54919
   D56       -2.71595  -0.00540  -0.16843   0.00000  -0.14210  -2.85805
   D57       -1.34230   0.00338  -0.01633   0.00000  -0.02424  -1.36654
   D58        2.25804   0.00941   0.45701   0.00000   0.40731   2.66535
   D59       -0.58335  -0.00395  -0.17356   0.00000  -0.15854  -0.74189
   D60        0.79031   0.00483  -0.02146   0.00000  -0.04068   0.74963
   D61       -1.61044   0.00256   0.14055   0.00000   0.13321  -1.47723
   D62        1.09663   0.00118   0.02844   0.00000   0.02309   1.11972
   D63        2.62887   0.00254   0.11297   0.00000   0.10813   2.73700
   D64       -0.94725   0.00116   0.00086   0.00000  -0.00199  -0.94924
   D65        0.51872   0.00168   0.13740   0.00000   0.13358   0.65230
   D66       -3.05740   0.00031   0.02530   0.00000   0.02346  -3.03394
         Item               Value     Threshold  Converged?
 Maximum Force            0.027461     0.000450     NO 
 RMS     Force            0.005649     0.000300     NO 
 Maximum Displacement     1.260940     0.001800     NO 
 RMS     Displacement     0.359644     0.001200     NO 
 Predicted change in Energy=-9.012664D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 17:28:34 2021, MaxMem=  4294967296 cpu:         8.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.926945   -1.250464    0.847334
      2          6           0        2.260575   -0.956773   -0.531221
      3          6           0        3.435980   -1.523526   -1.337301
      4          1           0        3.654063   -0.842946   -2.151702
      5          1           0        3.186889   -2.491715   -1.735732
      6          1           0        4.346963   -1.604455   -0.752660
      7          7           0        1.729157    0.296899   -1.037077
      8          1           0        1.465940   -1.603303   -0.818177
      9          1           0        1.640136    0.132705   -2.027719
     10          1           0        2.387824    1.060361   -0.937729
     11          8           0        2.577870   -2.270382    1.325560
     12          1           0        2.193497   -2.535339    2.168358
     13          8           0        1.004440   -0.729576    1.441356
     14          1           0       -4.165960   -0.078912    1.924249
     15          6           0       -3.281995   -0.697060    1.800997
     16          8           0       -1.118351   -0.583676   -1.304119
     17          1           0       -2.528270    1.593154    0.033162
     18          1           0       -2.703052   -0.678281    2.718543
     19          1           0       -3.650435   -1.705916    1.634085
     20          6           0       -1.986154   -1.038912   -0.579954
     21          1           0       -1.851483    1.446641    1.492349
     22          7           0       -1.883277    1.029214    0.575105
     23          6           0       -2.328870   -0.373779    0.687199
     24          1           0       -2.094941   -2.636778   -1.533596
     25          8           0       -2.545599   -2.186694   -0.809838
     26          1           0       -1.306173   -0.700477    1.026903
     27         29           0       -0.062385    0.962852   -0.299823
     28         17           0        0.420705    3.184191   -0.100701
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.448440   0.000000
     3  C    2.669152   1.533802   0.000000
     4  H    3.484712   2.140262   1.083512   0.000000
     5  H    3.130558   2.159850   1.076190   1.763440   0.000000
     6  H    2.922631   2.195800   1.085470   1.737045   1.760521
     7  N    2.446315   1.452580   2.513429   2.499380   3.223271
     8  H    1.763788   1.063856   2.038850   2.672884   2.143093
     9  H    3.203333   1.952284   2.538668   2.241242   3.060275
    10  H    2.956142   2.061619   2.816871   2.588371   3.727273
    11  O    1.301013   2.296493   2.895682   3.909873   3.129122
    12  H    1.862004   3.127954   3.854500   4.864192   4.028729
    13  O    1.214580   2.349587   3.776729   4.465806   4.238173
    14  H    6.297284   6.935441   8.397268   8.851547   8.560461
    15  C    5.324358   6.018869   7.460774   7.984611   7.587866
    16  O    3.787768   3.486218   4.650414   4.854025   4.728848
    17  H    5.347708   5.454695   6.867615   6.994959   7.244183
    18  H    5.026499   5.939371   7.406215   8.009950   7.603980
    19  H    5.650981   6.339543   7.686330   8.272399   7.663038
    20  C    4.170642   4.247803   5.496177   5.858399   5.496075
    21  H    4.686890   5.174964   6.692239   6.988014   7.163543
    22  N    4.448465   4.726481   6.202280   6.450007   6.591169
    23  C    4.348125   4.784082   6.217235   6.638898   6.385911
    24  H    4.875065   4.774693   5.645259   6.054001   5.287686
    25  O    4.860700   4.968868   6.041299   6.483985   5.814786
    26  H    3.284476   3.900658   5.362358   5.893027   5.570305
    27  Cu   3.189384   3.022358   4.415540   4.527951   4.955164
    28  Cl   4.778462   4.551709   5.725702   5.556891   6.522347
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.247915   0.000000
     8  H    2.881768   1.930795   0.000000
     9  H    3.459828   1.008095   2.122984   0.000000
    10  H    3.312661   1.013206   2.821218   1.614825   0.000000
    11  O    2.809296   3.590724   2.505392   4.230679   4.031432
    12  H    3.746506   4.302557   3.212075   5.003172   4.755481
    13  O    4.092869   2.778759   2.466146   3.630719   3.282937
    14  H    9.053341   6.607806   6.446936   7.026634   7.241613
    15  C    8.096019   5.844165   5.497658   6.290862   6.537278
    16  O    5.587106   2.992495   2.820344   2.940417   3.889777
    17  H    7.623060   4.577267   5.186119   4.873987   5.039293
    18  H    7.912633   5.890682   5.544777   6.484441   6.504477
    19  H    8.346569   6.331381   5.674629   6.691747   7.122295
    20  C    6.360663   3.974530   3.506030   4.076603   4.864837
    21  H    7.264294   4.532205   5.064186   5.129201   4.901654
    22  N    6.893117   4.023071   4.482036   4.471338   4.531219
    23  C    6.939345   4.459879   4.263622   4.835320   5.190795
    24  H    6.570667   4.845278   3.776211   4.676002   5.841154
    25  O    6.917346   4.949082   4.053747   4.937938   5.907486
    26  H    5.995161   3.803683   3.450221   4.325002   4.539377
    27  Cu   5.122350   2.048575   3.031438   2.563853   2.533763
    28  Cl   6.226691   3.305344   4.952514   3.809459   3.013441
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.963459   0.000000
    13  O    2.205260   2.281045   0.000000
    14  H    7.116194   6.821753   5.233507   0.000000
    15  C    6.086000   5.787507   4.301619   1.085676   0.000000
    16  O    4.839652   5.180291   3.473495   4.468229   3.786285
    17  H    6.532217   6.625601   4.456246   3.008994   2.989719
    18  H    5.688877   5.265696   3.921649   1.769250   1.085089
    19  H    6.261437   5.926629   4.760068   1.731215   1.086922
    20  C    5.096844   5.221302   3.622849   3.456037   2.732214
    21  H    5.784742   5.716206   3.590935   2.805469   2.595589
    22  N    5.599317   5.644872   3.490365   2.873809   2.537566
    23  C    5.299123   5.226660   3.436030   2.234310   1.501167
    24  H    5.490371   5.666167   4.700417   4.773730   4.036225
    25  O    5.551294   5.608051   4.449028   3.813601   3.094794
    26  H    4.199950   4.113067   2.347669   3.061039   2.122053
    27  Cu   4.479577   4.839241   2.652194   4.782374   4.187438
    28  Cl   6.036551   6.403471   4.246913   5.982121   5.691270
                   16         17         18         19         20
    16  O    0.000000
    17  H    2.918009   0.000000
    18  H    4.324585   3.521539   0.000000
    19  H    4.037810   3.834849   1.769073   0.000000
    20  C    1.218497   2.756369   3.394713   2.848981   0.000000
    21  H    3.532690   1.615157   2.596924   3.632483   3.238911
    22  N    2.591912   1.013778   2.860401   3.424211   2.371053
    23  C    2.339820   2.082390   2.087844   2.101836   1.471575
    24  H    2.285085   4.531537   4.720826   3.649694   1.863986
    25  O    2.202502   3.872751   3.840518   2.724806   1.297394
    26  H    2.341492   2.782407   2.193948   2.622049   1.777330
    27  Cu   2.124953   2.566856   4.333240   4.872004   2.790416
    28  Cl   4.244259   3.353472   5.711803   6.595212   4.884389
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.008262   0.000000
    23  C    2.046971   1.476315   0.000000
    24  H    5.088214   4.234492   3.179280   0.000000
    25  O    4.356947   3.563539   2.361092   0.964102   0.000000
    26  H    2.263652   1.878565   1.126074   3.305688   2.668078
    27  Cu   2.578139   2.021275   2.810293   4.314025   4.043032
    28  Cl   3.274100   3.226295   4.565096   6.501180   6.176427
                   26         27         28
    26  H    0.000000
    27  Cu   2.464523   0.000000
    28  Cl   4.398210   2.281968   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.77D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.959081   -1.014891    1.012646
      2          6           0        2.412788   -0.506302   -0.265425
      3          6           0        3.766129   -0.771726   -0.936668
      4          1           0        3.963865    0.028654   -1.639725
      5          1           0        3.748848   -1.712309   -1.459344
      6          1           0        4.592125   -0.772650   -0.232413
      7          7           0        1.736640    0.695421   -0.722235
      8          1           0        1.791365   -1.234585   -0.729351
      9          1           0        1.809272    0.639740   -1.726166
     10          1           0        2.229185    1.538625   -0.452063
     11          8           0        2.713542   -1.964865    1.482723
     12          1           0        2.275545   -2.388912    2.228777
     13          8           0        0.888377   -0.727422    1.508789
     14          1           0       -4.332896   -0.993890    1.270266
     15          6           0       -3.344161   -1.439744    1.222191
     16          8           0       -0.847169   -0.600022   -1.497340
     17          1           0       -2.787089    1.139383   -0.183581
     18          1           0       -2.903470   -1.437526    2.213758
     19          1           0       -3.500927   -2.467616    0.905485
     20          6           0       -1.706906   -1.275077   -0.958926
     21          1           0       -2.292511    0.930341    1.339714
     22          7           0       -2.128390    0.627204    0.392210
     23          6           0       -2.326465   -0.832886    0.300497
     24          1           0       -1.401794   -2.742204   -2.067478
     25          8           0       -2.016779   -2.462595   -1.379651
     26          1           0       -1.315398   -1.026605    0.756850
     27         29           0       -0.226189    0.965562   -0.201673
     28         17           0       -0.178880    3.195463    0.280699
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5367042      0.4225607      0.3023118
 Leave Link  202 at Mon Jul 26 17:28:34 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1558.8267664656 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2206
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.56D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     158
 GePol: Fraction of low-weight points (<1% of avg)   =       7.16%
 GePol: Cavity surface area                          =    296.600 Ang**2
 GePol: Cavity volume                                =    305.781 Ang**3
 Leave Link  301 at Mon Jul 26 17:28:34 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.19D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  7.99D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 17:28:36 2021, MaxMem=  4294967296 cpu:        26.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 17:28:36 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30269.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.994335   -0.004254    0.012906   -0.105422 Ang= -12.20 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7548 S= 0.5024
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2747.99295081425    
 Leave Link  401 at Mon Jul 26 17:28:40 2021, MaxMem=  4294967296 cpu:        52.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14599308.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.77D-15 for   2196.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.52D-15 for   1847   1396.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.44D-15 for   2196.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.87D-10 for   1921   1206.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.00D-15 for    622.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.57D-15 for   2167    983.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for    784.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.06D-16 for   2189   2099.
 E= -2747.07124369296    
 DIIS: error= 2.48D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.07124369296     IErMin= 1 ErrMin= 2.48D-02
 ErrMax= 2.48D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D+00 BMatP= 2.01D+00
 IDIUse=3 WtCom= 7.52D-01 WtEn= 2.48D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=7.62D-02 MaxDP=6.62D+00              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.54D-02    CP:  1.12D+00
 E= -2745.82660351192     Delta-E=        1.244640181046 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.58D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.07124369296     IErMin= 1 ErrMin= 2.48D-02
 ErrMax= 6.58D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.45D+01 BMatP= 2.01D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.888D+00 0.112D+00
 Coeff:      0.888D+00 0.112D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.435 Goal=   None    Shift=    0.000
 RMSDP=1.24D-01 MaxDP=1.53D+01 DE= 1.24D+00 OVMax= 4.30D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.72D-02    CP:  1.09D+00  1.65D-01
 E= -2747.42239467924     Delta-E=       -1.595791167319 Rises=F Damp=F
 DIIS: error= 1.91D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.42239467924     IErMin= 3 ErrMin= 1.91D-02
 ErrMax= 1.91D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.78D-01 BMatP= 2.01D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.529D-01 0.170D+00 0.777D+00
 Coeff:      0.529D-01 0.170D+00 0.777D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.274 Goal=   None    Shift=    0.000
 RMSDP=2.79D-02 MaxDP=4.59D+00 DE=-1.60D+00 OVMax= 7.75D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.02D-02    CP:  8.46D-01  2.36D-01  6.33D-01
 E= -2747.51553390810     Delta-E=       -0.093139228860 Rises=F Damp=F
 DIIS: error= 2.61D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.51553390810     IErMin= 4 ErrMin= 2.61D-03
 ErrMax= 2.61D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.07D-02 BMatP= 8.78D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.170D-01 0.236D-01 0.179D+00 0.815D+00
 Coeff:     -0.170D-01 0.236D-01 0.179D+00 0.815D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.274 Goal=   None    Shift=    0.000
 RMSDP=1.81D-03 MaxDP=1.64D-01 DE=-9.31D-02 OVMax= 2.19D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.59D-03    CP:  8.38D-01  2.33D-01  6.44D-01  1.02D+00
 E= -2747.51957545418     Delta-E=       -0.004041546083 Rises=F Damp=F
 DIIS: error= 1.49D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.51957545418     IErMin= 5 ErrMin= 1.49D-03
 ErrMax= 1.49D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.23D-02 BMatP= 3.07D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.743D-02-0.480D-02 0.398D-01 0.399D+00 0.573D+00
 Coeff:     -0.743D-02-0.480D-02 0.398D-01 0.399D+00 0.573D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=1.02D-03 MaxDP=1.16D-01 DE=-4.04D-03 OVMax= 9.56D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.89D-04    CP:  8.47D-01  2.29D-01  6.48D-01  1.01D+00  8.69D-01
 E= -2747.52189446308     Delta-E=       -0.002319008904 Rises=F Damp=F
 DIIS: error= 6.82D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.52189446308     IErMin= 6 ErrMin= 6.82D-04
 ErrMax= 6.82D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.18D-03 BMatP= 1.23D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.310D-02-0.452D-02 0.151D-01 0.852D-01 0.205D+00 0.702D+00
 Coeff:     -0.310D-02-0.452D-02 0.151D-01 0.852D-01 0.205D+00 0.702D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=9.33D-04 MaxDP=1.63D-01 DE=-2.32D-03 OVMax= 4.59D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.68D-04    CP:  8.55D-01  2.26D-01  6.58D-01  9.81D-01  8.30D-01
                    CP:  1.14D+00
 E= -2747.52219372155     Delta-E=       -0.000299258460 Rises=F Damp=F
 DIIS: error= 5.43D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.52219372155     IErMin= 7 ErrMin= 5.43D-04
 ErrMax= 5.43D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.00D-04 BMatP= 1.18D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.114D-03-0.500D-03 0.491D-02-0.736D-01-0.924D-01 0.207D+00
 Coeff-Com:  0.955D+00
 Coeff:      0.114D-03-0.500D-03 0.491D-02-0.736D-01-0.924D-01 0.207D+00
 Coeff:      0.955D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=9.44D-04 MaxDP=1.75D-01 DE=-2.99D-04 OVMax= 5.42D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.78D-04    CP:  8.62D-01  2.24D-01  6.72D-01  9.49D-01  8.29D-01
                    CP:  1.35D+00  1.69D+00
 E= -2747.52233736121     Delta-E=       -0.000143639661 Rises=F Damp=F
 DIIS: error= 3.84D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.52233736121     IErMin= 8 ErrMin= 3.84D-04
 ErrMax= 3.84D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.21D-05 BMatP= 3.00D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.424D-03 0.344D-03-0.106D-02-0.219D-01-0.455D-01-0.779D-01
 Coeff-Com:  0.156D+00 0.990D+00
 Coeff:      0.424D-03 0.344D-03-0.106D-02-0.219D-01-0.455D-01-0.779D-01
 Coeff:      0.156D+00 0.990D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.283 Goal=   None    Shift=    0.000
 RMSDP=1.93D-04 MaxDP=3.43D-02 DE=-1.44D-04 OVMax= 4.88D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.03D-04    CP:  8.62D-01  2.24D-01  6.74D-01  9.41D-01  8.28D-01
                    CP:  1.44D+00  2.02D+00  1.46D+00
 E= -2747.52239968910     Delta-E=       -0.000062327890 Rises=F Damp=F
 DIIS: error= 3.26D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.52239968910     IErMin= 9 ErrMin= 3.26D-04
 ErrMax= 3.26D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.61D-05 BMatP= 4.21D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.169D-03 0.289D-03-0.105D-02 0.109D-01 0.711D-02-0.792D-01
 Coeff-Com: -0.208D+00 0.330D+00 0.940D+00
 Coeff:      0.169D-03 0.289D-03-0.105D-02 0.109D-01 0.711D-02-0.792D-01
 Coeff:     -0.208D+00 0.330D+00 0.940D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.284 Goal=   None    Shift=    0.000
 RMSDP=1.45D-04 MaxDP=2.62D-02 DE=-6.23D-05 OVMax= 4.75D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.56D-05    CP:  8.62D-01  2.24D-01  6.75D-01  9.35D-01  8.27D-01
                    CP:  1.48D+00  2.23D+00  1.85D+00  1.67D+00
 E= -2747.52244503546     Delta-E=       -0.000045346361 Rises=F Damp=F
 DIIS: error= 2.73D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.52244503546     IErMin=10 ErrMin= 2.73D-04
 ErrMax= 2.73D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.59D-05 BMatP= 2.61D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.255D-03-0.154D-03 0.127D-02 0.828D-02 0.213D-01 0.546D-01
 Coeff-Com: -0.618D-01-0.679D+00-0.139D+00 0.179D+01
 Coeff:     -0.255D-03-0.154D-03 0.127D-02 0.828D-02 0.213D-01 0.546D-01
 Coeff:     -0.618D-01-0.679D+00-0.139D+00 0.179D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.284 Goal=   None    Shift=    0.000
 RMSDP=1.95D-04 MaxDP=3.30D-02 DE=-4.53D-05 OVMax= 8.87D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.26D-05    CP:  8.62D-01  2.24D-01  6.77D-01  9.28D-01  8.29D-01
                    CP:  1.53D+00  2.46D+00  2.34D+00  2.62D+00  2.55D+00
 E= -2747.52250738032     Delta-E=       -0.000062344868 Rises=F Damp=F
 DIIS: error= 1.80D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.52250738032     IErMin=11 ErrMin= 1.80D-04
 ErrMax= 1.80D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.75D-06 BMatP= 1.59D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.214D-03-0.201D-03 0.421D-03-0.360D-02 0.466D-02 0.749D-01
 Coeff-Com:  0.132D+00-0.510D+00-0.669D+00 0.651D+00 0.132D+01
 Coeff:     -0.214D-03-0.201D-03 0.421D-03-0.360D-02 0.466D-02 0.749D-01
 Coeff:      0.132D+00-0.510D+00-0.669D+00 0.651D+00 0.132D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.284 Goal=   None    Shift=    0.000
 RMSDP=1.36D-04 MaxDP=1.48D-02 DE=-6.23D-05 OVMax= 9.14D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.63D-05    CP:  8.62D-01  2.24D-01  6.78D-01  9.26D-01  8.38D-01
                    CP:  1.55D+00  2.58D+00  2.61D+00  3.00D+00  3.00D+00
                    CP:  2.32D+00
 E= -2747.52254874067     Delta-E=       -0.000041360343 Rises=F Damp=F
 DIIS: error= 9.61D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.52254874067     IErMin=12 ErrMin= 9.61D-05
 ErrMax= 9.61D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.05D-06 BMatP= 9.75D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.616D-04 0.325D-04-0.194D-02-0.577D-02-0.113D-01-0.573D-02
 Coeff-Com:  0.135D+00 0.296D+00-0.197D+00-0.118D+01 0.670D+00 0.131D+01
 Coeff:      0.616D-04 0.325D-04-0.194D-02-0.577D-02-0.113D-01-0.573D-02
 Coeff:      0.135D+00 0.296D+00-0.197D+00-0.118D+01 0.670D+00 0.131D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.284 Goal=   None    Shift=    0.000
 RMSDP=1.36D-04 MaxDP=1.67D-02 DE=-4.14D-05 OVMax= 8.74D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.37D-05    CP:  8.61D-01  2.24D-01  6.78D-01  9.28D-01  8.49D-01
                    CP:  1.55D+00  2.58D+00  2.65D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.24D+00
 E= -2747.52256856815     Delta-E=       -0.000019827486 Rises=F Damp=F
 DIIS: error= 3.06D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.52256856815     IErMin=13 ErrMin= 3.06D-05
 ErrMax= 3.06D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.18D-06 BMatP= 6.05D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.919D-04 0.767D-04-0.122D-02-0.165D-02-0.638D-02-0.204D-01
 Coeff-Com:  0.327D-01 0.248D+00 0.708D-01-0.683D+00-0.328D-01 0.591D+00
 Coeff-Com:  0.803D+00
 Coeff:      0.919D-04 0.767D-04-0.122D-02-0.165D-02-0.638D-02-0.204D-01
 Coeff:      0.327D-01 0.248D+00 0.708D-01-0.683D+00-0.328D-01 0.591D+00
 Coeff:      0.803D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.284 Goal=   None    Shift=    0.000
 RMSDP=5.01D-05 MaxDP=6.01D-03 DE=-1.98D-05 OVMax= 2.75D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.51D-05    CP:  8.61D-01  2.24D-01  6.78D-01  9.30D-01  8.54D-01
                    CP:  1.54D+00  2.56D+00  2.62D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.58D+00  1.56D+00
 E= -2747.52257072392     Delta-E=       -0.000002155763 Rises=F Damp=F
 DIIS: error= 1.61D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.52257072392     IErMin=14 ErrMin= 1.61D-05
 ErrMax= 1.61D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.07D-07 BMatP= 1.18D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.834D-05 0.795D-05 0.185D-03 0.114D-02 0.143D-02-0.216D-02
 Coeff-Com: -0.278D-01-0.328D-01 0.593D-01 0.181D+00-0.186D+00-0.210D+00
 Coeff-Com:  0.166D+00 0.105D+01
 Coeff:      0.834D-05 0.795D-05 0.185D-03 0.114D-02 0.143D-02-0.216D-02
 Coeff:     -0.278D-01-0.328D-01 0.593D-01 0.181D+00-0.186D+00-0.210D+00
 Coeff:      0.166D+00 0.105D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.284 Goal=   None    Shift=    0.000
 RMSDP=2.67D-05 MaxDP=4.44D-03 DE=-2.16D-06 OVMax= 1.00D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.47D-06    CP:  8.60D-01  2.24D-01  6.78D-01  9.31D-01  8.56D-01
                    CP:  1.54D+00  2.55D+00  2.58D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.66D+00  1.81D+00  1.65D+00
 E= -2747.52257111146     Delta-E=       -0.000000387542 Rises=F Damp=F
 DIIS: error= 1.44D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.52257111146     IErMin=15 ErrMin= 1.44D-05
 ErrMax= 1.44D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.17D-08 BMatP= 2.07D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.934D-05-0.655D-05 0.239D-03 0.284D-03 0.978D-03 0.298D-02
 Coeff-Com: -0.905D-02-0.451D-01-0.290D-02 0.138D+00-0.281D-01-0.128D+00
 Coeff-Com: -0.838D-01 0.232D+00 0.923D+00
 Coeff:     -0.934D-05-0.655D-05 0.239D-03 0.284D-03 0.978D-03 0.298D-02
 Coeff:     -0.905D-02-0.451D-01-0.290D-02 0.138D+00-0.281D-01-0.128D+00
 Coeff:     -0.838D-01 0.232D+00 0.923D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.284 Goal=   None    Shift=    0.000
 RMSDP=5.54D-06 MaxDP=6.38D-04 DE=-3.88D-07 OVMax= 2.75D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.70D-06    CP:  8.60D-01  2.24D-01  6.78D-01  9.31D-01  8.57D-01
                    CP:  1.54D+00  2.55D+00  2.57D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.67D+00  1.86D+00  1.85D+00  1.29D+00
 E= -2747.52257124496     Delta-E=       -0.000000133502 Rises=F Damp=F
 DIIS: error= 1.35D-05 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.52257124496     IErMin=16 ErrMin= 1.35D-05
 ErrMax= 1.35D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.68D-08 BMatP= 8.17D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.415D-05-0.258D-05-0.146D-04-0.363D-03-0.375D-03 0.106D-02
 Coeff-Com:  0.783D-02 0.426D-02-0.200D-01-0.409D-01 0.614D-01 0.495D-01
 Coeff-Com: -0.729D-01-0.334D+00 0.159D+00 0.119D+01
 Coeff:     -0.415D-05-0.258D-05-0.146D-04-0.363D-03-0.375D-03 0.106D-02
 Coeff:      0.783D-02 0.426D-02-0.200D-01-0.409D-01 0.614D-01 0.495D-01
 Coeff:     -0.729D-01-0.334D+00 0.159D+00 0.119D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.284 Goal=   None    Shift=    0.000
 RMSDP=3.32D-06 MaxDP=3.04D-04 DE=-1.34D-07 OVMax= 2.21D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.38D-06    CP:  8.60D-01  2.24D-01  6.78D-01  9.32D-01  8.57D-01
                    CP:  1.54D+00  2.55D+00  2.57D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.67D+00  1.87D+00  1.94D+00  1.49D+00
                    CP:  1.90D+00
 E= -2747.52257138570     Delta-E=       -0.000000140741 Rises=F Damp=F
 DIIS: error= 1.14D-05 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.52257138570     IErMin=17 ErrMin= 1.14D-05
 ErrMax= 1.14D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.91D-08 BMatP= 5.68D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.943D-05 0.644D-05-0.314D-03-0.175D-03-0.106D-02-0.406D-02
 Coeff-Com:  0.997D-02 0.577D-01 0.118D-01-0.170D+00 0.188D-01 0.150D+00
 Coeff-Com:  0.127D+00-0.228D+00-0.128D+01-0.301D+00 0.261D+01
 Coeff:      0.943D-05 0.644D-05-0.314D-03-0.175D-03-0.106D-02-0.406D-02
 Coeff:      0.997D-02 0.577D-01 0.118D-01-0.170D+00 0.188D-01 0.150D+00
 Coeff:      0.127D+00-0.228D+00-0.128D+01-0.301D+00 0.261D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.284 Goal=   None    Shift=    0.000
 RMSDP=7.51D-06 MaxDP=8.27D-04 DE=-1.41D-07 OVMax= 5.17D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.07D-06    CP:  8.60D-01  2.24D-01  6.78D-01  9.32D-01  8.57D-01
                    CP:  1.54D+00  2.54D+00  2.56D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.65D+00  1.87D+00  2.06D+00  1.73D+00
                    CP:  3.00D+00  3.00D+00
 E= -2747.52257164602     Delta-E=       -0.000000260324 Rises=F Damp=F
 DIIS: error= 6.01D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.52257164602     IErMin=18 ErrMin= 6.01D-06
 ErrMax= 6.01D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.18D-08 BMatP= 3.91D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.283D-05 0.156D-05-0.278D-05 0.198D-03 0.191D-03-0.520D-03
 Coeff-Com: -0.371D-02-0.363D-02 0.852D-02 0.206D-01-0.273D-01-0.212D-01
 Coeff-Com:  0.344D-01 0.161D+00-0.697D-01-0.656D+00-0.258D-01 0.158D+01
 Coeff:      0.283D-05 0.156D-05-0.278D-05 0.198D-03 0.191D-03-0.520D-03
 Coeff:     -0.371D-02-0.363D-02 0.852D-02 0.206D-01-0.273D-01-0.212D-01
 Coeff:      0.344D-01 0.161D+00-0.697D-01-0.656D+00-0.258D-01 0.158D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.284 Goal=   None    Shift=    0.000
 RMSDP=4.89D-06 MaxDP=4.11D-04 DE=-2.60D-07 OVMax= 3.91D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.44D-06    CP:  8.60D-01  2.24D-01  6.78D-01  9.31D-01  8.57D-01
                    CP:  1.54D+00  2.54D+00  2.56D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.64D+00  1.85D+00  2.04D+00  1.81D+00
                    CP:  3.00D+00  3.00D+00  2.18D+00
 E= -2747.52257172940     Delta-E=       -0.000000083372 Rises=F Damp=F
 DIIS: error= 1.83D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.52257172940     IErMin=19 ErrMin= 1.83D-06
 ErrMax= 1.83D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.36D-09 BMatP= 1.18D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.211D-05-0.169D-05 0.741D-04 0.984D-04 0.325D-03 0.852D-03
 Coeff-Com: -0.347D-02-0.149D-01-0.837D-03 0.462D-01-0.112D-01-0.417D-01
 Coeff-Com: -0.226D-01 0.969D-01 0.313D+00-0.736D-01-0.695D+00 0.386D+00
 Coeff-Com:  0.102D+01
 Coeff:     -0.211D-05-0.169D-05 0.741D-04 0.984D-04 0.325D-03 0.852D-03
 Coeff:     -0.347D-02-0.149D-01-0.837D-03 0.462D-01-0.112D-01-0.417D-01
 Coeff:     -0.226D-01 0.969D-01 0.313D+00-0.736D-01-0.695D+00 0.386D+00
 Coeff:      0.102D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.284 Goal=   None    Shift=    0.000
 RMSDP=1.81D-06 MaxDP=1.97D-04 DE=-8.34D-08 OVMax= 1.18D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.86D-07    CP:  8.60D-01  2.24D-01  6.78D-01  9.31D-01  8.56D-01
                    CP:  1.54D+00  2.54D+00  2.56D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.63D+00  1.84D+00  2.02D+00  1.81D+00
                    CP:  3.00D+00  3.00D+00  2.55D+00  1.26D+00
 E= -2747.52257173689     Delta-E=       -0.000000007499 Rises=F Damp=F
 DIIS: error= 5.26D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.52257173689     IErMin=20 ErrMin= 5.26D-07
 ErrMax= 5.26D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.38D-10 BMatP= 2.36D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.537D-06-0.230D-06 0.222D-04-0.511D-04 0.619D-05 0.393D-03
 Coeff-Com:  0.497D-04-0.357D-02-0.279D-02 0.837D-02 0.393D-02-0.660D-02
 Coeff-Com: -0.144D-01-0.917D-02 0.107D+00 0.131D+00-0.209D+00-0.239D+00
 Coeff-Com:  0.340D+00 0.894D+00
 Coeff:     -0.537D-06-0.230D-06 0.222D-04-0.511D-04 0.619D-05 0.393D-03
 Coeff:      0.497D-04-0.357D-02-0.279D-02 0.837D-02 0.393D-02-0.660D-02
 Coeff:     -0.144D-01-0.917D-02 0.107D+00 0.131D+00-0.209D+00-0.239D+00
 Coeff:      0.340D+00 0.894D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.284 Goal=   None    Shift=    0.000
 RMSDP=5.59D-07 MaxDP=5.03D-05 DE=-7.50D-09 OVMax= 2.93D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.52257173743     Delta-E=       -0.000000000538 Rises=F Damp=F
 DIIS: error= 2.10D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.52257173743     IErMin=20 ErrMin= 2.10D-07
 ErrMax= 2.10D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.31D-11 BMatP= 5.38D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.477D-07-0.828D-05-0.180D-04-0.372D-04-0.289D-04 0.601D-03
 Coeff-Com:  0.182D-02-0.420D-03-0.590D-02 0.247D-02 0.532D-02 0.247D-03
 Coeff-Com: -0.182D-01-0.295D-01 0.427D-01 0.718D-01-0.120D+00-0.994D-01
 Coeff-Com:  0.206D+00 0.943D+00
 Coeff:     -0.477D-07-0.828D-05-0.180D-04-0.372D-04-0.289D-04 0.601D-03
 Coeff:      0.182D-02-0.420D-03-0.590D-02 0.247D-02 0.532D-02 0.247D-03
 Coeff:     -0.182D-01-0.295D-01 0.427D-01 0.718D-01-0.120D+00-0.994D-01
 Coeff:      0.206D+00 0.943D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.284 Goal=   None    Shift=    0.000
 RMSDP=4.65D-07 MaxDP=9.20D-05 DE=-5.38D-10 OVMax= 6.08D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  3.62D-07    CP:  1.00D+00
 E= -2747.52257173752     Delta-E=       -0.000000000084 Rises=F Damp=F
 DIIS: error= 1.56D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.52257173752     IErMin=20 ErrMin= 1.56D-07
 ErrMax= 1.56D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.22D-11 BMatP= 9.31D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.530D-05 0.548D-05-0.664D-05-0.579D-04 0.127D-03 0.922D-03
 Coeff-Com:  0.298D-03-0.251D-02-0.622D-04 0.226D-02 0.213D-02-0.298D-02
 Coeff-Com: -0.252D-01-0.945D-02 0.546D-01 0.394D-02-0.895D-01-0.907D-01
 Coeff-Com:  0.301D+00 0.855D+00
 Coeff:     -0.530D-05 0.548D-05-0.664D-05-0.579D-04 0.127D-03 0.922D-03
 Coeff:      0.298D-03-0.251D-02-0.622D-04 0.226D-02 0.213D-02-0.298D-02
 Coeff:     -0.252D-01-0.945D-02 0.546D-01 0.394D-02-0.895D-01-0.907D-01
 Coeff:      0.301D+00 0.855D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.284 Goal=   None    Shift=    0.000
 RMSDP=1.17D-07 MaxDP=2.00D-05 DE=-8.37D-11 OVMax= 2.75D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  8.54D-08    CP:  1.00D+00  1.19D+00
 E= -2747.52257173747     Delta-E=        0.000000000049 Rises=F Damp=F
 DIIS: error= 1.46D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.52257173752     IErMin=20 ErrMin= 1.46D-07
 ErrMax= 1.46D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.39D-12 BMatP= 2.22D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.229D-05 0.783D-06-0.190D-04-0.837D-04-0.987D-04 0.137D-03
 Coeff-Com:  0.375D-03-0.336D-03-0.374D-03 0.446D-03 0.267D-02 0.217D-02
 Coeff-Com: -0.927D-02-0.799D-02 0.239D-01 0.179D-01-0.442D-01-0.208D+00
 Coeff-Com: -0.379D-01 0.126D+01
 Coeff:      0.229D-05 0.783D-06-0.190D-04-0.837D-04-0.987D-04 0.137D-03
 Coeff:      0.375D-03-0.336D-03-0.374D-03 0.446D-03 0.267D-02 0.217D-02
 Coeff:     -0.927D-02-0.799D-02 0.239D-01 0.179D-01-0.442D-01-0.208D+00
 Coeff:     -0.379D-01 0.126D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.284 Goal=   None    Shift=    0.000
 RMSDP=1.04D-07 MaxDP=1.27D-05 DE= 4.91D-11 OVMax= 2.65D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  6.00D-08    CP:  1.00D+00  1.35D+00  1.56D+00
 E= -2747.52257173748     Delta-E=       -0.000000000013 Rises=F Damp=F
 DIIS: error= 1.22D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.52257173752     IErMin=20 ErrMin= 1.22D-07
 ErrMax= 1.22D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.10D-12 BMatP= 7.39D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.998D-06-0.216D-06 0.321D-05 0.388D-04-0.282D-04-0.172D-03
 Coeff-Com:  0.210D-03 0.746D-04-0.226D-03-0.896D-03 0.215D-02 0.482D-02
 Coeff-Com: -0.546D-02-0.850D-02 0.136D-01 0.348D-01-0.118D-01-0.245D+00
 Coeff-Com: -0.388D+00 0.160D+01
 Coeff:      0.998D-06-0.216D-06 0.321D-05 0.388D-04-0.282D-04-0.172D-03
 Coeff:      0.210D-03 0.746D-04-0.226D-03-0.896D-03 0.215D-02 0.482D-02
 Coeff:     -0.546D-02-0.850D-02 0.136D-01 0.348D-01-0.118D-01-0.245D+00
 Coeff:     -0.388D+00 0.160D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.284 Goal=   None    Shift=    0.000
 RMSDP=1.64D-07 MaxDP=2.16D-05 DE=-1.27D-11 OVMax= 3.16D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  4.10D-08    CP:  1.00D+00  1.53D+00  1.85D+00  2.57D+00
 E= -2747.52257173757     Delta-E=       -0.000000000090 Rises=F Damp=F
 DIIS: error= 9.16D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.52257173757     IErMin=20 ErrMin= 9.16D-08
 ErrMax= 9.16D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.48D-12 BMatP= 4.10D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.734D-05 0.353D-04 0.955D-04-0.489D-04-0.269D-03 0.193D-03
 Coeff-Com:  0.188D-03-0.280D-03-0.156D-02-0.954D-03 0.673D-02 0.334D-02
 Coeff-Com: -0.160D-01-0.841D-02 0.339D-01 0.131D+00-0.360D-01-0.877D+00
 Coeff-Com:  0.352D+00 0.141D+01
 Coeff:      0.734D-05 0.353D-04 0.955D-04-0.489D-04-0.269D-03 0.193D-03
 Coeff:      0.188D-03-0.280D-03-0.156D-02-0.954D-03 0.673D-02 0.334D-02
 Coeff:     -0.160D-01-0.841D-02 0.339D-01 0.131D+00-0.360D-01-0.877D+00
 Coeff:      0.352D+00 0.141D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.284 Goal=   None    Shift=    0.000
 RMSDP=1.59D-07 MaxDP=2.28D-05 DE=-9.00D-11 OVMax= 3.60D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  8.05D-08    CP:  1.00D+00  1.67D+00  2.16D+00  3.00D+00  2.31D+00
 E= -2747.52257173760     Delta-E=       -0.000000000031 Rises=F Damp=F
 DIIS: error= 6.07D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.52257173760     IErMin=20 ErrMin= 6.07D-08
 ErrMax= 6.07D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.14D-12 BMatP= 2.48D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.197D-04-0.672D-04 0.141D-04 0.218D-03-0.145D-03-0.102D-03
 Coeff-Com:  0.137D-03 0.886D-03-0.997D-03-0.372D-02 0.170D-02 0.824D-02
 Coeff-Com: -0.606D-02-0.253D-01-0.127D-01 0.155D+00 0.379D+00-0.113D+01
 Coeff-Com: -0.228D+00 0.186D+01
 Coeff:     -0.197D-04-0.672D-04 0.141D-04 0.218D-03-0.145D-03-0.102D-03
 Coeff:      0.137D-03 0.886D-03-0.997D-03-0.372D-02 0.170D-02 0.824D-02
 Coeff:     -0.606D-02-0.253D-01-0.127D-01 0.155D+00 0.379D+00-0.113D+01
 Coeff:     -0.228D+00 0.186D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.284 Goal=   None    Shift=    0.000
 RMSDP=1.87D-07 MaxDP=2.68D-05 DE=-3.09D-11 OVMax= 3.92D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  3.97D-08    CP:  1.00D+00  1.79D+00  2.31D+00  3.00D+00  3.00D+00
                    CP:  2.57D+00
 E= -2747.52257173753     Delta-E=        0.000000000073 Rises=F Damp=F
 DIIS: error= 2.70D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.52257173760     IErMin=20 ErrMin= 2.70D-08
 ErrMax= 2.70D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.77D-13 BMatP= 1.14D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.288D-04 0.382D-05 0.711D-04-0.976D-04-0.138D-04 0.205D-03
 Coeff-Com:  0.778D-03-0.703D-03-0.393D-02 0.918D-03 0.859D-02-0.156D-02
 Coeff-Com: -0.223D-01-0.426D-01 0.798D-01 0.426D+00-0.536D+00-0.560D+00
 Coeff-Com:  0.610D+00 0.104D+01
 Coeff:     -0.288D-04 0.382D-05 0.711D-04-0.976D-04-0.138D-04 0.205D-03
 Coeff:      0.778D-03-0.703D-03-0.393D-02 0.918D-03 0.859D-02-0.156D-02
 Coeff:     -0.223D-01-0.426D-01 0.798D-01 0.426D+00-0.536D+00-0.560D+00
 Coeff:      0.610D+00 0.104D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.284 Goal=   None    Shift=    0.000
 RMSDP=9.67D-08 MaxDP=1.34D-05 DE= 7.28D-11 OVMax= 1.84D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  2.74D-08    CP:  1.00D+00  1.87D+00  2.37D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.83D+00
 E= -2747.52257173761     Delta-E=       -0.000000000078 Rises=F Damp=F
 DIIS: error= 9.60D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.52257173761     IErMin=20 ErrMin= 9.60D-09
 ErrMax= 9.60D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.07D-13 BMatP= 3.77D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.287D-05-0.180D-04 0.355D-04 0.583D-06-0.529D-04-0.143D-03
 Coeff-Com:  0.587D-03 0.453D-03-0.112D-02-0.763D-03 0.307D-02 0.398D-02
 Coeff-Com: -0.125D-01-0.425D-01 0.209D-02 0.277D+00-0.130D+00-0.490D+00
 Coeff-Com:  0.340D+00 0.105D+01
 Coeff:     -0.287D-05-0.180D-04 0.355D-04 0.583D-06-0.529D-04-0.143D-03
 Coeff:      0.587D-03 0.453D-03-0.112D-02-0.763D-03 0.307D-02 0.398D-02
 Coeff:     -0.125D-01-0.425D-01 0.209D-02 0.277D+00-0.130D+00-0.490D+00
 Coeff:      0.340D+00 0.105D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.284 Goal=   None    Shift=    0.000
 RMSDP=3.72D-08 MaxDP=5.30D-06 DE=-7.82D-11 OVMax= 7.87D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  8.47D-09    CP:  1.00D+00  1.90D+00  2.43D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.13D+00  1.83D+00
 E= -2747.52257173747     Delta-E=        0.000000000131 Rises=F Damp=F
 DIIS: error= 2.63D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.52257173761     IErMin=20 ErrMin= 2.63D-09
 ErrMax= 2.63D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.53D-14 BMatP= 1.07D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.261D-05 0.172D-04-0.116D-04-0.399D-04-0.118D-03 0.259D-03
 Coeff-Com:  0.697D-03-0.380D-03-0.163D-02 0.790D-03 0.481D-02 0.642D-02
 Coeff-Com: -0.223D-01-0.859D-01 0.156D+00 0.959D-01-0.221D+00-0.153D+00
 Coeff-Com:  0.229D+00 0.991D+00
 Coeff:     -0.261D-05 0.172D-04-0.116D-04-0.399D-04-0.118D-03 0.259D-03
 Coeff:      0.697D-03-0.380D-03-0.163D-02 0.790D-03 0.481D-02 0.642D-02
 Coeff:     -0.223D-01-0.859D-01 0.156D+00 0.959D-01-0.221D+00-0.153D+00
 Coeff:      0.229D+00 0.991D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.284 Goal=   None    Shift=    0.000
 RMSDP=6.35D-09 MaxDP=7.93D-07 DE= 1.31D-10 OVMax= 1.67D-07

 Error on total polarization charges =  0.01497
 SCF Done:  E(UBHandHLYP) =  -2747.52257174     A.U. after   29 cycles
            NFock= 29  Conv=0.64D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7533 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.739371547913D+03 PE=-9.623486187730D+03 EE= 2.577765301614D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7533,   after     0.7500
 Leave Link  502 at Mon Jul 26 17:33:05 2021, MaxMem=  4294967296 cpu:      4207.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13325633D+03


 **** Warning!!: The largest beta MO coefficient is  0.13651132D+03

 Leave Link  801 at Mon Jul 26 17:33:05 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 17:33:08 2021, MaxMem=  4294967296 cpu:        29.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 17:33:08 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     272
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 17:37:40 2021, MaxMem=  4294967296 cpu:      4304.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.14D+02 3.16D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.03D+01 5.83D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.97D-01 2.15D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 6.59D-03 1.01D-02.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 9.00D-05 9.06D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 7.64D-07 5.40D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 7.26D-09 5.86D-06.
     30 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 7.67D-11 5.73D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 6.33D-13 3.85D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 1.12D-14 6.62D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 2.72D-15 4.16D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 5.33D-15
 Solved reduced A of dimension   624 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.45 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 17:55:45 2021, MaxMem=  4294967296 cpu:     17344.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     272
 Leave Link  701 at Mon Jul 26 17:55:54 2021, MaxMem=  4294967296 cpu:       143.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 17:55:54 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 17:59:33 2021, MaxMem=  4294967296 cpu:      3457.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-2.17922971D-01-3.90941842D+00-9.79260744D-01
 Polarizability= 1.61683603D+02 5.26649482D-01 1.68385366D+02
                -1.28252664D+01 2.10013554D+00 1.39276409D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.004346351    0.008902928    0.031476201
      2        6          -0.015744457   -0.011530673   -0.039540487
      3        6           0.014937429    0.011445679    0.019042891
      4        1          -0.000828125   -0.001657286   -0.001937936
      5        1           0.000060334   -0.003627012   -0.001314955
      6        1          -0.000423942   -0.000977518    0.000740454
      7        7           0.001000791    0.018892870    0.004829730
      8        1          -0.016681944   -0.019268175   -0.017924209
      9        1          -0.003966957    0.008531443   -0.003234617
     10        1           0.000778578   -0.001157207    0.000719079
     11        8           0.008817635   -0.010770746    0.007082298
     12        1           0.001115223    0.000115369   -0.000572957
     13        8          -0.004314707    0.009804093   -0.003220973
     14        1           0.004801650    0.006485099   -0.008536666
     15        6          -0.012944945   -0.020573709   -0.006592440
     16        8           0.015514936    0.007277438   -0.003852909
     17        1          -0.000091993    0.000737749    0.001558295
     18        1          -0.004823219   -0.000248760    0.000995421
     19        1           0.001153061   -0.001547087    0.005407963
     20        6          -0.031732821   -0.010372102   -0.012820452
     21        1           0.001353183    0.000728832    0.001287956
     22        7          -0.011972321    0.013029839   -0.011715599
     23        6           0.070695893    0.019641716    0.021758935
     24        1          -0.001973137    0.000157044   -0.001135309
     25        8          -0.001782051   -0.004205787    0.002290448
     26        1          -0.020720744   -0.016688820    0.019666102
     27       29           0.002375130    0.002313491   -0.004194781
     28       17           0.001051168   -0.005438706   -0.000261483
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.070695893 RMS     0.013590396
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Mon Jul 26 17:59:34 2021, MaxMem=  4294967296 cpu:         3.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.029137722 RMS     0.008010675
 Search for a local minimum.
 Step number   5 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .80107D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00456  -0.00188   0.00027   0.00170   0.00203
     Eigenvalues ---    0.00506   0.00667   0.00736   0.01045   0.01124
     Eigenvalues ---    0.01442   0.01875   0.02051   0.02059   0.02272
     Eigenvalues ---    0.02639   0.03526   0.04066   0.04211   0.04266
     Eigenvalues ---    0.04705   0.04825   0.04924   0.05071   0.05501
     Eigenvalues ---    0.05731   0.05788   0.06297   0.06645   0.06855
     Eigenvalues ---    0.07285   0.07388   0.07742   0.08076   0.08519
     Eigenvalues ---    0.08899   0.10164   0.10287   0.11835   0.12131
     Eigenvalues ---    0.13162   0.13449   0.14663   0.15626   0.16218
     Eigenvalues ---    0.16310   0.17178   0.17980   0.18062   0.19205
     Eigenvalues ---    0.22628   0.22980   0.24605   0.26758   0.28985
     Eigenvalues ---    0.29768   0.32915   0.33105   0.34793   0.35997
     Eigenvalues ---    0.36053   0.36268   0.36778   0.36807   0.38319
     Eigenvalues ---    0.39067   0.40972   0.44312   0.46542   0.46671
     Eigenvalues ---    0.48047   0.48440   0.52259   0.53450   0.55640
     Eigenvalues ---    0.56235   0.82441   0.89297
 Eigenvalue     1 is  -4.56D-03 should be greater than     0.000000 Eigenvector:
                          D20       D23       D26       A18       D27
   1                    0.33648   0.29205   0.28796  -0.26525  -0.24732
                          D62       D66       A51       D64       D18
   1                   -0.24682  -0.23913  -0.23506  -0.22225   0.20196
 Eigenvalue     2 is  -1.88D-03 should be greater than     0.000000 Eigenvector:
                          D12       D14       D15       D13       D17
   1                   -0.34491  -0.33787  -0.33773  -0.33600  -0.33069
                          D9        D16       D11       D10       D27
   1                   -0.33051  -0.32882  -0.32347  -0.32161   0.02429
 RFO step:  Lambda=-6.81575592D-02 EMin=-4.55521902D-03
 Quintic linear search produced a step of  0.29061.
 Iteration  1 RMS(Cart)=  0.28159831 RMS(Int)=  0.04756619
 Iteration  2 RMS(Cart)=  0.21846335 RMS(Int)=  0.01225828
 Iteration  3 RMS(Cart)=  0.01759453 RMS(Int)=  0.00925158
 Iteration  4 RMS(Cart)=  0.00024909 RMS(Int)=  0.00925120
 Iteration  5 RMS(Cart)=  0.00000345 RMS(Int)=  0.00925120
 Iteration  6 RMS(Cart)=  0.00000012 RMS(Int)=  0.00925120
 ITry= 1 IFail=0 DXMaxC= 1.95D+00 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.73715   0.02914  -0.01034   0.06463   0.05429   2.79145
    R2        2.45856   0.01571  -0.00571  -0.02929  -0.03499   2.42356
    R3        2.29522   0.00590  -0.00579   0.05006   0.04427   2.33949
    R4        2.89847  -0.00006  -0.00840  -0.02695  -0.03536   2.86311
    R5        2.74498   0.00980  -0.01138  -0.00199  -0.01338   2.73160
    R6        2.01040   0.02901  -0.03834   0.07570   0.03736   2.04776
    R7        2.04754   0.00025  -0.00042   0.00034  -0.00008   2.04746
    R8        2.03370   0.00374  -0.00119   0.00873   0.00754   2.04124
    R9        2.05124   0.00011   0.00092   0.00145   0.00237   2.05361
   R10        1.90502   0.00215  -0.00049   0.00300   0.00251   1.90753
   R11        1.91468  -0.00030   0.00085  -0.00351  -0.00266   1.91202
   R12        3.87125  -0.01096   0.01211  -0.02742  -0.01530   3.85594
   R13        1.82067  -0.00098   0.00073   0.00277   0.00350   1.82417
   R14        2.05163  -0.00119  -0.00159   0.00015  -0.00145   2.05018
   R15        2.05052  -0.00172   0.00609  -0.00772  -0.00163   2.04889
   R16        2.05398   0.00021   0.00087  -0.00313  -0.00226   2.05172
   R17        2.83679   0.01049  -0.01715   0.03081   0.01714   2.85394
   R18        4.01010  -0.00828   0.21362  -0.12980   0.07859   4.08869
   R19        2.30263   0.01630  -0.00657   0.01388   0.00655   2.30918
   R20        4.01558   0.00154   0.01417   0.16747   0.17720   4.19278
   R21        1.91576  -0.00037   0.00079  -0.00226  -0.00147   1.91429
   R22        2.78087   0.00981   0.00412   0.02736   0.03552   2.81639
   R23        2.45172   0.00500  -0.00560   0.01707   0.01147   2.46319
   R24        1.90534   0.00152  -0.00103   0.00325   0.00222   1.90756
   R25        2.78983   0.01090   0.00668  -0.01442  -0.00219   2.78765
   R26        3.81966  -0.00063   0.00039  -0.00759  -0.00891   3.81075
   R27        2.12797  -0.00048   0.02914  -0.06344  -0.02884   2.09913
   R28        1.82189  -0.00015   0.00059  -0.00188  -0.00129   1.82060
   R29        4.31229  -0.00510   0.00447   0.04362   0.04810   4.36039
    A1        1.97529   0.00591  -0.00276   0.10545   0.10212   2.07741
    A2        2.15732  -0.01294  -0.00004  -0.12565  -0.12633   2.03099
    A3        2.13700   0.00743  -0.00076   0.02591   0.02464   2.16164
    A4        2.21652  -0.00705   0.00320   0.01199  -0.01602   2.20050
    A5        2.00664  -0.02235   0.00604  -0.20121  -0.21714   1.78950
    A6        1.53223   0.00994   0.06611   0.04204   0.11777   1.65000
    A7        2.00011   0.02538  -0.01563   0.15779   0.10404   2.10415
    A8        1.77837  -0.00338   0.07031  -0.01219   0.04969   1.82806
    A9        1.72876   0.00110   0.02896   0.03474   0.06737   1.79613
   A10        1.89353   0.00161  -0.00344  -0.01053  -0.01402   1.87951
   A11        1.92796   0.00059  -0.00526  -0.00198  -0.00730   1.92067
   A12        1.96886  -0.00085   0.00944   0.00164   0.01114   1.98000
   A13        1.91071  -0.00148   0.00492  -0.00812  -0.00339   1.90732
   A14        1.85745   0.00073  -0.00509   0.01859   0.01358   1.87103
   A15        1.90348  -0.00062  -0.00057   0.00064   0.00012   1.90360
   A16        1.80694   0.01432  -0.02382   0.14189   0.14310   1.95003
   A17        1.95881   0.00527   0.00513   0.04133   0.01783   1.97664
   A18        2.06596  -0.02476   0.03275  -0.44558  -0.41141   1.65456
   A19        1.85094  -0.00436  -0.00041   0.01271  -0.00239   1.84855
   A20        1.90644   0.00382  -0.00145   0.24853   0.25716   2.16360
   A21        1.86322   0.00735  -0.01465   0.05590   0.00594   1.86917
   A22        1.91509   0.00114   0.00025   0.03126   0.03151   1.94660
   A23        1.90558   0.00328  -0.00128   0.00622   0.00544   1.91102
   A24        1.84410   0.00303   0.00072   0.02430   0.02429   1.86839
   A25        2.06983  -0.01548   0.01925  -0.08469  -0.06011   2.00971
   A26        2.49881  -0.00558  -0.01915  -0.03087  -0.05579   2.44302
   A27        1.90368  -0.00393  -0.00215  -0.01075  -0.01259   1.89109
   A28        1.85971   0.00411  -0.01439   0.03125   0.01226   1.87197
   A29        1.38138   0.00571   0.01107   0.04452   0.06080   1.44217
   A30        1.87672   0.00932  -0.00265   0.03648   0.03230   1.90902
   A31        1.83186  -0.00174   0.01346  -0.02246  -0.00756   1.82429
   A32        1.92297   0.00345  -0.00196  -0.01450  -0.01679   1.90618
   A33        2.10453  -0.00805  -0.00565  -0.01261  -0.01101   2.09352
   A34        2.13213   0.00854   0.00029   0.02467   0.02093   2.15306
   A35        2.03982  -0.00044   0.00404  -0.01168  -0.01140   2.02843
   A36        1.85051  -0.00031  -0.00009  -0.00672  -0.00561   1.84490
   A37        1.95757   0.00155   0.00128  -0.00346  -0.00148   1.95609
   A38        1.93909  -0.00346   0.00923  -0.04058  -0.03441   1.90468
   A39        1.91122  -0.00068  -0.00127   0.00319  -0.00310   1.90812
   A40        1.95948   0.00326   0.00220   0.02550   0.02626   1.98573
   A41        1.84790  -0.00026  -0.01103   0.02262   0.01839   1.86629
   A42        2.33148  -0.02084   0.01828  -0.11926  -0.13203   2.19945
   A43        2.04051   0.01628  -0.00727   0.06661   0.01755   2.05805
   A44        1.86906   0.00127  -0.00882   0.02763   0.00187   1.87093
   A45        1.48782   0.00714   0.04194   0.06258   0.10404   1.59187
   A46        1.59530   0.01955  -0.03035   0.12474   0.09185   1.68714
   A47        1.92246   0.00188   0.00046   0.00509   0.00555   1.92801
   A48        1.59870  -0.00061  -0.00079   0.06165   0.05911   1.65781
   A49        1.73423  -0.00220   0.00788  -0.07128  -0.07521   1.65903
   A50        1.34980   0.00323  -0.00996  -0.00950  -0.02461   1.32519
   A51        2.59615   0.00195  -0.03125  -0.16318  -0.19688   2.39928
   A52        1.69207   0.00055   0.00539  -0.00875  -0.00300   1.68907
   A53        2.94851   0.00262  -0.01075   0.05215   0.03450   2.98300
   A54        2.90517  -0.00140   0.00056   0.10519   0.10194   3.00711
    D1       -0.21858  -0.00159  -0.14133   0.04064  -0.09080  -0.30938
    D2       -2.97262   0.00586   0.05891   0.11010   0.15443  -2.81819
    D3        1.58344   0.00079  -0.00224   0.05909   0.06092   1.64436
    D4        3.09579  -0.00511  -0.10678  -0.00041  -0.09689   2.99890
    D5        0.34175   0.00233   0.09346   0.06905   0.14834   0.49009
    D6       -1.38538  -0.00274   0.03231   0.01805   0.05483  -1.33055
    D7       -2.93741  -0.00101   0.04225  -0.03716   0.00444  -2.93297
    D8        0.03370   0.00017   0.00819  -0.01388  -0.00504   0.02865
    D9       -2.74359   0.00713   0.02176  -0.12608  -0.10021  -2.84380
   D10        1.44516   0.00759   0.02112  -0.10837  -0.08329   1.36187
   D11       -0.69023   0.00856   0.01895  -0.10891  -0.08593  -0.77616
   D12        0.01168  -0.00925  -0.18114  -0.26279  -0.44866  -0.43698
   D13       -2.08275  -0.00879  -0.18178  -0.24508  -0.43174  -2.51449
   D14        2.06504  -0.00782  -0.18395  -0.24562  -0.43438   1.63066
   D15        1.85922  -0.00093  -0.11462  -0.17416  -0.28794   1.57128
   D16       -0.23522  -0.00047  -0.11527  -0.15646  -0.27102  -0.50623
   D17       -2.37060   0.00050  -0.11743  -0.15700  -0.27366  -2.64426
   D18       -2.66500  -0.00317  -0.19645   0.14742  -0.03910  -2.70409
   D19        1.62978  -0.00836  -0.18488   0.03560  -0.13646   1.49332
   D20       -0.55322  -0.00215  -0.19531   0.30768   0.11053  -0.44270
   D21        0.81497   0.00920  -0.01867   0.22954   0.21095   1.02592
   D22       -1.17343   0.00402  -0.00709   0.11772   0.11359  -1.05985
   D23        2.92674   0.01022  -0.01752   0.38980   0.36058  -2.99586
   D24       -1.06308   0.00456  -0.11034   0.17575   0.06429  -0.99879
   D25       -3.05148  -0.00063  -0.09877   0.06393  -0.03308  -3.08456
   D26        1.04870   0.00557  -0.10920   0.33601   0.21391   1.26261
   D27       -1.22876  -0.00198   0.14240  -0.21809  -0.05749  -1.28625
   D28        2.42561  -0.00306   0.17346  -0.04198   0.15201   2.57761
   D29        0.83132   0.00314   0.13233  -0.13598  -0.01797   0.81335
   D30       -1.79750   0.00206   0.16339   0.04014   0.19153  -1.60597
   D31        2.82548   0.00374   0.12312   0.02894   0.14470   2.97019
   D32        0.19666   0.00265   0.15419   0.20506   0.35420   0.55086
   D33       -1.91527   0.00576   0.15072   0.05494   0.20131  -1.71396
   D34        0.87256  -0.00596  -0.06075  -0.03456  -0.09022   0.78234
   D35        2.21190   0.00897   0.15030   0.08076   0.22576   2.43766
   D36       -1.28345  -0.00275  -0.06118  -0.00874  -0.06578  -1.34923
   D37        0.17280   0.00687   0.16197   0.05948   0.21748   0.39028
   D38        2.96063  -0.00486  -0.04950  -0.03002  -0.07405   2.88657
   D39        0.17541  -0.00778   0.00921  -0.03667  -0.02723   0.14818
   D40       -2.83811  -0.00819   0.02516  -0.03935  -0.01296  -2.85107
   D41        2.42200   0.00176  -0.02933   0.13689   0.10306   2.52506
   D42       -0.48317   0.00316  -0.02988   0.03170   0.00113  -0.48205
   D43       -1.92239  -0.00251  -0.03758  -0.00749  -0.03703  -1.95942
   D44       -3.09212  -0.00119  -0.17263  -0.05636  -0.22170   2.96937
   D45        0.37857   0.00696   0.02371   0.01776   0.03915   0.41772
   D46       -1.19238  -0.01565   0.04128  -0.13009  -0.08911  -1.28149
   D47       -0.07203  -0.00012  -0.18788  -0.05120  -0.23265  -0.30469
   D48       -2.88454   0.00803   0.00846   0.02292   0.02820  -2.85634
   D49        1.82770  -0.01458   0.02603  -0.12493  -0.10007   1.72763
   D50        0.13023  -0.00182   0.01020  -0.01908  -0.00914   0.12110
   D51       -2.88778  -0.00165   0.02596  -0.02148   0.00473  -2.88305
   D52       -1.50019   0.00701   0.12330   0.04765   0.17582  -1.32437
   D53        1.37576  -0.00713  -0.04115  -0.05148  -0.09281   1.28295
   D54        2.86727   0.00634  -0.00689   0.05222   0.04488   2.91215
   D55        0.54919   0.00714   0.12315   0.03925   0.16601   0.71520
   D56       -2.85805  -0.00700  -0.04130  -0.05988  -0.10262  -2.96067
   D57       -1.36654   0.00647  -0.00704   0.04382   0.03507  -1.33147
   D58        2.66535   0.01051   0.11837   0.08471   0.20700   2.87235
   D59       -0.74189  -0.00363  -0.04607  -0.01442  -0.06163  -0.80352
   D60        0.74963   0.00984  -0.01182   0.08928   0.07606   0.82569
   D61       -1.47723   0.00029   0.03871  -0.00367   0.03723  -1.44000
   D62        1.11972   0.00173   0.00671  -0.16906  -0.16287   0.95685
   D63        2.73700   0.00085   0.03142   0.01540   0.05076   2.78777
   D64       -0.94924   0.00230  -0.00058  -0.14999  -0.14934  -1.09857
   D65        0.65230   0.00002   0.03882  -0.01697   0.02701   0.67930
   D66       -3.03394   0.00147   0.00682  -0.18235  -0.17310   3.07615
         Item               Value     Threshold  Converged?
 Maximum Force            0.029138     0.000450     NO 
 RMS     Force            0.008011     0.000300     NO 
 Maximum Displacement     1.951182     0.001800     NO 
 RMS     Displacement     0.462289     0.001200     NO 
 Predicted change in Energy=-5.840306D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 17:59:35 2021, MaxMem=  4294967296 cpu:        19.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.452858   -0.794089    0.540271
      2          6           0        2.086194   -0.897886   -0.790195
      3          6           0        3.344926   -1.673502   -1.121132
      4          1           0        3.711571   -1.314396   -2.075341
      5          1           0        3.120816   -2.727315   -1.198837
      6          1           0        4.142623   -1.532652   -0.396695
      7          7           0        1.866700    0.418490   -1.345580
      8          1           0        1.281529   -1.480516   -1.222978
      9          1           0        1.866879    0.403047   -2.354883
     10          1           0        2.576403    1.088257   -1.078237
     11          8           0        1.762060   -1.648814    1.445054
     12          1           0        1.160976   -1.599965    2.198801
     13          8           0        0.518494    0.011545    0.643093
     14          1           0       -3.858203   -0.263327    1.967303
     15          6           0       -3.054117   -0.981605    1.846667
     16          8           0       -1.121661   -0.552517   -1.343054
     17          1           0       -2.145948    1.442247    0.461068
     18          1           0       -2.555014   -1.129106    2.797818
     19          1           0       -3.508920   -1.921743    1.549861
     20          6           0       -1.916158   -1.068671   -0.571327
     21          1           0       -1.366648    1.080632    1.825120
     22          7           0       -1.487942    0.787591    0.866802
     23          6           0       -1.995751   -0.597154    0.840246
     24          1           0       -2.330698   -2.496262   -1.709540
     25          8           0       -2.612574   -2.130969   -0.863797
     26          1           0       -1.032095   -1.092602    1.084788
     27         29           0        0.215836    0.809064   -0.211718
     28         17           0        0.601904    3.079267   -0.065730
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.477169   0.000000
     3  C    2.667124   1.515093   0.000000
     4  H    3.494844   2.113511   1.083467   0.000000
     5  H    3.089328   2.141085   1.080178   1.764537   0.000000
     6  H    2.942485   2.187846   1.086723   1.746795   1.764862
     7  N    2.279923   1.445502   2.571374   2.634198   3.389754
     8  H    1.899890   1.083626   2.074903   2.580547   2.222176
     9  H    3.160138   2.046650   2.831753   2.535871   3.564824
    10  H    2.724913   2.065922   2.867016   2.838232   3.856101
    11  O    1.282495   2.380188   3.015192   4.038020   3.162206
    12  H    1.866910   3.206718   3.974544   4.985516   4.081156
    13  O    1.238004   2.310641   3.733710   4.398152   4.203111
    14  H    5.524988   6.583488   7.963171   8.645762   8.049993
    15  C    4.696238   5.777789   7.087616   7.827351   7.102985
    16  O    3.198972   3.273419   4.610451   4.947407   4.769608
    17  H    4.237791   4.995289   6.508529   6.952912   6.919490
    18  H    4.612135   5.870955   7.103789   7.940535   7.123382
    19  H    5.187496   6.150565   7.360098   8.102250   7.222028
    20  C    3.558273   4.011968   5.324200   5.830417   5.340035
    21  H    3.621467   4.761987   6.201982   6.836524   6.616805
    22  N    3.355091   4.284964   5.776285   6.333205   6.153217
    23  C    3.467228   4.405798   5.790368   6.448923   5.905481
    24  H    4.719570   4.786328   5.765056   6.167627   5.480256
    25  O    4.504042   4.858429   5.980578   6.490719   5.774049
    26  H    2.561366   3.643790   4.935772   5.704207   5.013372
    27  Cu   2.160049   2.597413   4.096508   4.494701   4.681805
    28  Cl   4.011763   4.306473   5.588099   5.745680   6.430026
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.144386   0.000000
     8  H    2.978476   1.990900   0.000000
     9  H    3.572176   1.009422   2.274128   0.000000
    10  H    3.128371   1.011799   2.880320   1.613308   0.000000
    11  O    3.012078   3.474526   2.716179   4.319797   3.810736
    12  H    3.953650   4.139426   3.425985   5.024580   4.468663
    13  O    4.074312   2.436818   2.508125   3.310480   2.890895
    14  H    8.438773   6.649405   6.170599   7.204299   7.246120
    15  C    7.558399   6.030352   5.335678   6.617136   6.673990
    16  O    5.437734   3.142159   2.578939   3.296707   4.054374
    17  H    7.009416   4.518119   4.808966   5.011218   4.979495
    18  H    7.431427   6.254147   5.568604   6.960673   6.802348
    19  H    7.904846   6.538927   5.552632   7.039240   7.279984
    20  C    6.079029   4.137768   3.289296   4.433779   5.009231
    21  H    6.489822   4.576714   4.781550   5.327969   4.896652
    22  N    6.219583   4.035404   4.145052   4.667114   4.515803
    23  C    6.331257   4.552790   3.972126   5.111670   5.236963
    24  H    6.675027   5.123124   3.783737   5.142190   6.109579
    25  O    6.797710   5.176461   3.964359   5.358179   6.110228
    26  H    5.400569   4.073463   3.290763   4.740502   4.738785
    27  Cu   4.575753   2.040476   2.720391   2.735682   2.530036
    28  Cl   5.823746   3.212079   4.753181   3.741996   2.981265
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.965309   0.000000
    13  O    2.224048   2.330231   0.000000
    14  H    5.812028   5.199264   4.580891   0.000000
    15  C    4.878731   4.274737   3.898523   1.084911   0.000000
    16  O    4.158276   4.341925   2.636865   4.304737   3.754041
    17  H    5.078918   4.817730   3.029735   2.847727   2.935935
    18  H    4.553810   3.793298   3.923057   1.771336   1.084227
    19  H    5.279082   4.725737   4.558497   1.745451   1.085725
    20  C    4.234577   4.174283   2.927322   3.296174   2.673804
    21  H    4.169309   3.703258   2.468582   2.834482   2.664739
    22  N    4.102798   3.806758   2.162886   2.816677   2.557947
    23  C    3.948787   3.579975   2.594381   2.202368   1.510240
    24  H    5.236440   5.316979   4.465633   4.564915   3.932446
    25  O    4.969979   4.888881   4.082239   3.613144   2.977014
    26  H    2.871666   2.511573   1.954114   3.074641   2.163643
    27  Cu   3.343182   3.536568   1.207618   4.742989   4.258642
    28  Cl   5.097369   5.228372   3.149651   5.932850   5.789165
                   16         17         18         19         20
    16  O    0.000000
    17  H    2.878038   0.000000
    18  H    4.419703   3.498513   0.000000
    19  H    3.992836   3.789406   1.759434   0.000000
    20  C    1.221966   2.724583   3.429713   2.786407   0.000000
    21  H    3.572747   1.612053   2.690965   3.698561   3.265643
    22  N    2.610271   1.012999   2.922532   3.448393   2.386899
    23  C    2.352196   2.079782   2.104242   2.132550   1.490370
    24  H    2.318238   4.500837   4.715476   3.513115   1.872269
    25  O    2.223514   3.839385   3.796639   2.583207   1.303461
    26  H    2.488801   2.838161   2.292397   2.653004   1.877461
    27  Cu   2.218722   2.536057   4.526744   4.943104   2.863669
    28  Cl   4.218067   3.241611   5.989694   6.672264   4.878693
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.009436   0.000000
    23  C    2.044679   1.475159   0.000000
    24  H    5.120292   4.258106   3.196907   0.000000
    25  O    4.370010   3.574599   2.374199   0.963418   0.000000
    26  H    2.320121   1.946904   1.110811   3.385987   2.715347
    27  Cu   2.593591   2.016562   2.824038   4.433226   4.131453
    28  Cl   3.383054   3.238650   4.591805   6.510667   6.173843
                   26         27         28
    26  H    0.000000
    27  Cu   2.618127   0.000000
    28  Cl   4.625811   2.307418   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.36D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.996786   -1.036702    0.931299
      2          6           0        1.872112   -1.404615   -0.200282
      3          6           0        2.952878   -2.466302   -0.183824
      4          1           0        3.600480   -2.290029   -1.034377
      5          1           0        2.509430   -3.447443   -0.270443
      6          1           0        3.575713   -2.435513    0.706173
      7          7           0        2.102016   -0.131790   -0.845678
      8          1           0        1.072084   -1.834716   -0.791225
      9          1           0        2.327250   -0.243766   -1.823259
     10          1           0        2.870428    0.387902   -0.441696
     11          8           0        0.881680   -1.847558    1.918242
     12          1           0        0.154517   -1.595478    2.500918
     13          8           0        0.281283   -0.039160    0.771242
     14          1           0       -4.218999    0.784244    1.003710
     15          6           0       -3.601879   -0.101543    1.111309
     16          8           0       -0.951730   -0.416598   -1.528818
     17          1           0       -1.856397    1.918493   -0.110356
     18          1           0       -3.380755   -0.263192    2.160367
     19          1           0       -4.186746   -0.942616    0.751691
     20          6           0       -1.999376   -0.668709   -0.952555
     21          1           0       -1.514761    1.526997    1.415662
     22          7           0       -1.481526    1.177168    0.469366
     23          6           0       -2.282900   -0.057887    0.376999
     24          1           0       -2.470854   -2.072656   -2.097994
     25          8           0       -2.842406   -1.574788   -1.361617
     26          1           0       -1.545052   -0.727396    0.868161
     27         29           0        0.377713    0.719523   -0.163339
     28         17           0        1.246484    2.852396   -0.020965
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6315079      0.4747805      0.3516521
 Leave Link  202 at Mon Jul 26 17:59:35 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1686.1642010143 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2101
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.41D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     135
 GePol: Fraction of low-weight points (<1% of avg)   =       6.43%
 GePol: Cavity surface area                          =    286.414 Ang**2
 GePol: Cavity volume                                =    294.886 Ang**3
 Leave Link  301 at Mon Jul 26 17:59:35 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.53D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  7.67D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   385   385   385   385   385 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 17:59:37 2021, MaxMem=  4294967296 cpu:        18.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 17:59:37 2021, MaxMem=  4294967296 cpu:         2.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30269.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.973161    0.070412    0.043389    0.214751 Ang=  26.61 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7564 S= 0.5032
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2747.54893071312    
 Leave Link  401 at Mon Jul 26 17:59:41 2021, MaxMem=  4294967296 cpu:        49.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 910000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13242603.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.33D-15 for   2066.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.37D-15 for   1247    982.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.22D-15 for   2066.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.12D-06 for   1709   1666.
 Iteration    2 A*A^-1 deviation from unit magnitude is 6.88D-15 for    181.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.98D-15 for   1209    965.
 Iteration    2 A^-1*A deviation from unit magnitude is 9.99D-16 for     34.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.00D-16 for   2101   1974.
 E= -2746.07907113174    
 DIIS: error= 8.79D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2746.07907113174     IErMin= 1 ErrMin= 8.79D-02
 ErrMax= 8.79D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D+01 BMatP= 1.73D+01
 IDIUse=3 WtCom= 1.21D-01 WtEn= 8.79D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=6.08D-02 MaxDP=5.11D+00              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.82D-02    CP:  1.21D+00
 E= -2743.99980612920     Delta-E=        2.079265002536 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 5.41D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2746.07907113174     IErMin= 2 ErrMin= 5.41D-02
 ErrMax= 5.41D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.55D+01 BMatP= 1.73D+01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.590D+00 0.410D+00
 Coeff:      0.590D+00 0.410D+00
 Gap=    -0.433 Goal=   None    Shift=    0.000
 Gap=     0.768 Goal=   None    Shift=    0.000
 RMSDP=1.22D-01 MaxDP=1.22D+01 DE= 2.08D+00 OVMax= 5.17D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.87D-02    CP:  1.60D+00  3.65D-01
 E= -2744.94707689548     Delta-E=       -0.947270766279 Rises=F Damp=F
 DIIS: error= 5.37D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 1 EnMin= -2746.07907113174     IErMin= 3 ErrMin= 5.37D-02
 ErrMax= 5.37D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.73D+01 BMatP= 1.73D+01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.145D+00 0.385D+00 0.470D+00
 Coeff:      0.145D+00 0.385D+00 0.470D+00
 Gap=     0.356 Goal=   None    Shift=    0.000
 Gap=     0.079 Goal=   None    Shift=    0.000
 RMSDP=8.40D-02 MaxDP=1.04D+01 DE=-9.47D-01 OVMax= 5.23D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.93D-02    CP:  7.71D-01  2.56D-01  1.56D-01
 E= -2746.91988513339     Delta-E=       -1.972808237912 Rises=F Damp=F
 DIIS: error= 6.74D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2746.91988513339     IErMin= 4 ErrMin= 6.74D-03
 ErrMax= 6.74D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.12D-01 BMatP= 1.73D+01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.544D-02 0.788D-01 0.722D-01 0.844D+00
 Coeff:      0.544D-02 0.788D-01 0.722D-01 0.844D+00
 Gap=     0.284 Goal=   None    Shift=    0.000
 Gap=     0.253 Goal=   None    Shift=    0.000
 RMSDP=7.18D-03 MaxDP=4.50D-01 DE=-1.97D+00 OVMax= 6.36D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.68D-03    CP:  7.62D-01  2.76D-01  1.54D-01  8.84D-01
 E= -2746.95256576718     Delta-E=       -0.032680633793 Rises=F Damp=F
 DIIS: error= 5.10D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2746.95256576718     IErMin= 5 ErrMin= 5.10D-03
 ErrMax= 5.10D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.95D-01 BMatP= 3.12D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.356D-03 0.890D-02-0.370D-02 0.443D+00 0.551D+00
 Coeff:      0.356D-03 0.890D-02-0.370D-02 0.443D+00 0.551D+00
 Gap=     0.258 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.69D-03 MaxDP=2.97D-01 DE=-3.27D-02 OVMax= 4.98D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.70D-03    CP:  7.52D-01  2.76D-01  1.51D-01  9.65D-01  7.31D-01
 E= -2746.98546585489     Delta-E=       -0.032900087703 Rises=F Damp=F
 DIIS: error= 1.24D-03 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2746.98546585489     IErMin= 6 ErrMin= 1.24D-03
 ErrMax= 1.24D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.32D-03 BMatP= 1.95D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.267D-03-0.284D-02 0.340D-02 0.673D-01 0.141D+00 0.792D+00
 Coeff:     -0.267D-03-0.284D-02 0.340D-02 0.673D-01 0.141D+00 0.792D+00
 Gap=     0.273 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.21D-03 MaxDP=1.15D-01 DE=-3.29D-02 OVMax= 2.89D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  9.63D-04    CP:  7.57D-01  2.72D-01  1.60D-01  9.50D-01  7.70D-01
                    CP:  9.65D-01
 E= -2746.98828161348     Delta-E=       -0.002815758596 Rises=F Damp=F
 DIIS: error= 5.11D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2746.98828161348     IErMin= 7 ErrMin= 5.11D-04
 ErrMax= 5.11D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.66D-03 BMatP= 7.32D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.545D-04-0.184D-02 0.466D-02-0.646D-01-0.812D-01 0.217D+00
 Coeff-Com:  0.926D+00
 Coeff:     -0.545D-04-0.184D-02 0.466D-02-0.646D-01-0.812D-01 0.217D+00
 Coeff:      0.926D+00
 Gap=     0.273 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=8.77D-04 MaxDP=8.92D-02 DE=-2.82D-03 OVMax= 2.48D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.49D-04    CP:  7.60D-01  2.70D-01  1.68D-01  9.49D-01  7.99D-01
                    CP:  1.05D+00  1.49D+00
 E= -2746.98943563087     Delta-E=       -0.001154017387 Rises=F Damp=F
 DIIS: error= 3.62D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2746.98943563087     IErMin= 8 ErrMin= 3.62D-04
 ErrMax= 3.62D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.91D-04 BMatP= 1.66D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.545D-04 0.605D-03-0.598D-05-0.143D-01-0.345D-01-0.116D+00
 Coeff-Com:  0.853D-01 0.108D+01
 Coeff:      0.545D-04 0.605D-03-0.598D-05-0.143D-01-0.345D-01-0.116D+00
 Coeff:      0.853D-01 0.108D+01
 Gap=     0.273 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.69D-04 MaxDP=3.69D-02 DE=-1.15D-03 OVMax= 1.88D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.47D-04    CP:  7.60D-01  2.70D-01  1.70D-01  9.51D-01  8.00D-01
                    CP:  1.07D+00  1.71D+00  1.29D+00
 E= -2746.98985882588     Delta-E=       -0.000423195013 Rises=F Damp=F
 DIIS: error= 2.88D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2746.98985882588     IErMin= 9 ErrMin= 2.88D-04
 ErrMax= 2.88D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.20D-04 BMatP= 2.91D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.323D-06 0.631D-03-0.112D-02 0.117D-01 0.116D-01-0.568D-01
 Coeff-Com: -0.173D+00 0.192D+00 0.101D+01
 Coeff:      0.323D-06 0.631D-03-0.112D-02 0.117D-01 0.116D-01-0.568D-01
 Coeff:     -0.173D+00 0.192D+00 0.101D+01
 Gap=     0.273 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.10D-04 MaxDP=2.11D-02 DE=-4.23D-04 OVMax= 1.10D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  8.06D-05    CP:  7.59D-01  2.70D-01  1.71D-01  9.51D-01  7.98D-01
                    CP:  1.06D+00  1.82D+00  1.50D+00  1.51D+00
 E= -2746.99002531533     Delta-E=       -0.000166489451 Rises=F Damp=F
 DIIS: error= 1.93D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2746.99002531533     IErMin=10 ErrMin= 1.93D-04
 ErrMax= 1.93D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.19D-05 BMatP= 1.20D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.852D-04-0.291D-04-0.553D-03 0.920D-02 0.214D-01 0.503D-01
 Coeff-Com: -0.789D-01-0.553D+00 0.244D+00 0.131D+01
 Coeff:     -0.852D-04-0.291D-04-0.553D-03 0.920D-02 0.214D-01 0.503D-01
 Coeff:     -0.789D-01-0.553D+00 0.244D+00 0.131D+01
 Gap=     0.273 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=2.34D-04 MaxDP=2.41D-02 DE=-1.66D-04 OVMax= 1.25D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  7.09D-05    CP:  7.60D-01  2.70D-01  1.71D-01  9.52D-01  7.99D-01
                    CP:  1.04D+00  1.92D+00  1.75D+00  2.07D+00  1.83D+00
 E= -2746.99013060377     Delta-E=       -0.000105288437 Rises=F Damp=F
 DIIS: error= 8.55D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2746.99013060377     IErMin=11 ErrMin= 8.55D-05
 ErrMax= 8.55D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.15D-05 BMatP= 5.19D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.132D-04-0.147D-03-0.555D-04-0.126D-02 0.278D-02 0.242D-01
 Coeff-Com:  0.324D-01-0.139D+00-0.244D+00 0.231D+00 0.109D+01
 Coeff:     -0.132D-04-0.147D-03-0.555D-04-0.126D-02 0.278D-02 0.242D-01
 Coeff:      0.324D-01-0.139D+00-0.244D+00 0.231D+00 0.109D+01
 Gap=     0.272 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=9.79D-05 MaxDP=1.21D-02 DE=-1.05D-04 OVMax= 5.07D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.90D-05    CP:  7.59D-01  2.70D-01  1.71D-01  9.52D-01  7.98D-01
                    CP:  1.04D+00  1.95D+00  1.80D+00  2.32D+00  2.25D+00
                    CP:  1.39D+00
 E= -2746.99014910827     Delta-E=       -0.000018504499 Rises=F Damp=F
 DIIS: error= 3.30D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2746.99014910827     IErMin=12 ErrMin= 3.30D-05
 ErrMax= 3.30D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.01D-06 BMatP= 1.15D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.133D-05 0.180D-05-0.701D-04-0.223D-02-0.366D-02-0.832D-02
 Coeff-Com:  0.278D-01 0.110D+00-0.137D+00-0.278D+00 0.302D+00 0.990D+00
 Coeff:      0.133D-05 0.180D-05-0.701D-04-0.223D-02-0.366D-02-0.832D-02
 Coeff:      0.278D-01 0.110D+00-0.137D+00-0.278D+00 0.302D+00 0.990D+00
 Gap=     0.272 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=4.36D-05 MaxDP=4.19D-03 DE=-1.85D-05 OVMax= 2.08D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.44D-05    CP:  7.60D-01  2.70D-01  1.71D-01  9.53D-01  7.98D-01
                    CP:  1.04D+00  1.96D+00  1.83D+00  2.39D+00  2.42D+00
                    CP:  1.63D+00  1.30D+00
 E= -2746.99015203312     Delta-E=       -0.000002924847 Rises=F Damp=F
 DIIS: error= 8.89D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2746.99015203312     IErMin=13 ErrMin= 8.89D-06
 ErrMax= 8.89D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.59D-07 BMatP= 3.01D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.346D-05 0.336D-04-0.692D-04-0.627D-03-0.171D-02-0.576D-02
 Coeff-Com:  0.696D-02 0.552D-01-0.165D-01-0.130D+00-0.387D-01 0.338D+00
 Coeff-Com:  0.793D+00
 Coeff:      0.346D-05 0.336D-04-0.692D-04-0.627D-03-0.171D-02-0.576D-02
 Coeff:      0.696D-02 0.552D-01-0.165D-01-0.130D+00-0.387D-01 0.338D+00
 Coeff:      0.793D+00
 Gap=     0.272 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=9.89D-06 MaxDP=1.08D-03 DE=-2.92D-06 OVMax= 4.78D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.62D-06    CP:  7.60D-01  2.70D-01  1.71D-01  9.53D-01  7.98D-01
                    CP:  1.04D+00  1.96D+00  1.83D+00  2.41D+00  2.44D+00
                    CP:  1.67D+00  1.46D+00  1.21D+00
 E= -2746.99015233718     Delta-E=       -0.000000304059 Rises=F Damp=F
 DIIS: error= 5.97D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2746.99015233718     IErMin=14 ErrMin= 5.97D-06
 ErrMax= 5.97D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.69D-07 BMatP= 5.59D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.600D-06 0.183D-04-0.239D-04 0.328D-04-0.128D-03 0.472D-03
 Coeff-Com: -0.910D-03-0.609D-02 0.179D-01 0.121D-01-0.645D-01-0.845D-01
 Coeff-Com:  0.306D+00 0.819D+00
 Coeff:      0.600D-06 0.183D-04-0.239D-04 0.328D-04-0.128D-03 0.472D-03
 Coeff:     -0.910D-03-0.609D-02 0.179D-01 0.121D-01-0.645D-01-0.845D-01
 Coeff:      0.306D+00 0.819D+00
 Gap=     0.272 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=5.20D-06 MaxDP=3.78D-04 DE=-3.04D-07 OVMax= 1.83D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.37D-06    CP:  7.59D-01  2.70D-01  1.71D-01  9.53D-01  7.98D-01
                    CP:  1.04D+00  1.96D+00  1.83D+00  2.42D+00  2.43D+00
                    CP:  1.69D+00  1.51D+00  1.29D+00  1.20D+00
 E= -2746.99015244232     Delta-E=       -0.000000105141 Rises=F Damp=F
 DIIS: error= 3.71D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2746.99015244232     IErMin=15 ErrMin= 3.71D-06
 ErrMax= 3.71D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.73D-08 BMatP= 1.69D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.306D-06-0.221D-05 0.462D-05 0.155D-03 0.396D-03 0.194D-02
 Coeff-Com: -0.198D-02-0.187D-01 0.851D-02 0.428D-01-0.105D-02-0.131D+00
 Coeff-Com: -0.157D+00 0.254D+00 0.100D+01
 Coeff:     -0.306D-06-0.221D-05 0.462D-05 0.155D-03 0.396D-03 0.194D-02
 Coeff:     -0.198D-02-0.187D-01 0.851D-02 0.428D-01-0.105D-02-0.131D+00
 Coeff:     -0.157D+00 0.254D+00 0.100D+01
 Gap=     0.272 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=4.21D-06 MaxDP=3.46D-04 DE=-1.05D-07 OVMax= 1.55D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.85D-06    CP:  7.59D-01  2.70D-01  1.71D-01  9.53D-01  7.98D-01
                    CP:  1.04D+00  1.96D+00  1.83D+00  2.42D+00  2.43D+00
                    CP:  1.69D+00  1.55D+00  1.36D+00  1.46D+00  1.45D+00
 E= -2746.99015250134     Delta-E=       -0.000000059023 Rises=F Damp=F
 DIIS: error= 2.00D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2746.99015250134     IErMin=16 ErrMin= 2.00D-06
 ErrMax= 2.00D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.99D-08 BMatP= 4.73D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.166D-06-0.794D-05 0.192D-04 0.541D-04 0.167D-03 0.268D-03
 Coeff-Com: -0.622D-03-0.223D-02-0.249D-02 0.678D-02 0.168D-01-0.338D-02
 Coeff-Com: -0.142D+00-0.204D+00 0.275D+00 0.106D+01
 Coeff:     -0.166D-06-0.794D-05 0.192D-04 0.541D-04 0.167D-03 0.268D-03
 Coeff:     -0.622D-03-0.223D-02-0.249D-02 0.678D-02 0.168D-01-0.338D-02
 Coeff:     -0.142D+00-0.204D+00 0.275D+00 0.106D+01
 Gap=     0.272 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=2.75D-06 MaxDP=1.29D-04 DE=-5.90D-08 OVMax= 1.46D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.30D-06    CP:  7.59D-01  2.70D-01  1.71D-01  9.53D-01  7.98D-01
                    CP:  1.04D+00  1.96D+00  1.83D+00  2.42D+00  2.43D+00
                    CP:  1.70D+00  1.57D+00  1.38D+00  1.60D+00  1.86D+00
                    CP:  1.62D+00
 E= -2746.99015253051     Delta-E=       -0.000000029171 Rises=F Damp=F
 DIIS: error= 1.42D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2746.99015253051     IErMin=17 ErrMin= 1.42D-06
 ErrMax= 1.42D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.42D-09 BMatP= 1.99D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.221D-06-0.426D-05 0.963D-05-0.133D-04-0.850D-04-0.106D-02
 Coeff-Com:  0.252D-03 0.892D-02-0.379D-02-0.186D-01 0.260D-02 0.638D-01
 Coeff-Com:  0.247D-01-0.197D+00-0.390D+00 0.324D+00 0.119D+01
 Coeff:     -0.221D-06-0.426D-05 0.963D-05-0.133D-04-0.850D-04-0.106D-02
 Coeff:      0.252D-03 0.892D-02-0.379D-02-0.186D-01 0.260D-02 0.638D-01
 Coeff:      0.247D-01-0.197D+00-0.390D+00 0.324D+00 0.119D+01
 Gap=     0.272 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=2.72D-06 MaxDP=1.42D-04 DE=-2.92D-08 OVMax= 1.36D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  7.03D-07    CP:  7.59D-01  2.70D-01  1.71D-01  9.53D-01  7.98D-01
                    CP:  1.04D+00  1.96D+00  1.83D+00  2.42D+00  2.44D+00
                    CP:  1.70D+00  1.59D+00  1.39D+00  1.72D+00  2.20D+00
                    CP:  2.32D+00  1.77D+00
 E= -2746.99015254429     Delta-E=       -0.000000013782 Rises=F Damp=F
 DIIS: error= 4.53D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2746.99015254429     IErMin=18 ErrMin= 4.53D-07
 ErrMax= 4.53D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.33D-09 BMatP= 8.42D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.330D-07 0.303D-06-0.121D-05 0.281D-06-0.319D-04-0.284D-03
 Coeff-Com:  0.158D-03 0.223D-02 0.157D-03-0.511D-02-0.458D-02 0.132D-01
 Coeff-Com:  0.384D-01 0.614D-02-0.143D+00-0.241D+00 0.298D+00 0.104D+01
 Coeff:     -0.330D-07 0.303D-06-0.121D-05 0.281D-06-0.319D-04-0.284D-03
 Coeff:      0.158D-03 0.223D-02 0.157D-03-0.511D-02-0.458D-02 0.132D-01
 Coeff:      0.384D-01 0.614D-02-0.143D+00-0.241D+00 0.298D+00 0.104D+01
 Gap=     0.272 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.37D-06 MaxDP=1.32D-04 DE=-1.38D-08 OVMax= 6.01D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.99D-07    CP:  7.59D-01  2.70D-01  1.71D-01  9.53D-01  7.98D-01
                    CP:  1.04D+00  1.96D+00  1.83D+00  2.42D+00  2.44D+00
                    CP:  1.71D+00  1.60D+00  1.39D+00  1.76D+00  2.34D+00
                    CP:  2.59D+00  2.14D+00  1.45D+00
 E= -2746.99015254642     Delta-E=       -0.000000002128 Rises=F Damp=F
 DIIS: error= 1.49D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2746.99015254642     IErMin=19 ErrMin= 1.49D-07
 ErrMax= 1.49D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.61D-10 BMatP= 1.33D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.428D-07 0.733D-06-0.153D-05-0.101D-05 0.362D-05 0.892D-04
 Coeff-Com:  0.317D-04-0.811D-03 0.366D-03 0.158D-02-0.596D-03-0.581D-02
 Coeff-Com:  0.121D-02 0.217D-01 0.318D-01-0.643D-01-0.110D+00 0.116D+00
 Coeff-Com:  0.101D+01
 Coeff:      0.428D-07 0.733D-06-0.153D-05-0.101D-05 0.362D-05 0.892D-04
 Coeff:      0.317D-04-0.811D-03 0.366D-03 0.158D-02-0.596D-03-0.581D-02
 Coeff:      0.121D-02 0.217D-01 0.318D-01-0.643D-01-0.110D+00 0.116D+00
 Coeff:      0.101D+01
 Gap=     0.272 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=2.37D-07 MaxDP=2.09D-05 DE=-2.13D-09 OVMax= 1.19D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.09D-07    CP:  7.59D-01  2.70D-01  1.71D-01  9.53D-01  7.98D-01
                    CP:  1.04D+00  1.96D+00  1.83D+00  2.42D+00  2.44D+00
                    CP:  1.71D+00  1.60D+00  1.39D+00  1.77D+00  2.36D+00
                    CP:  2.62D+00  2.23D+00  1.58D+00  1.20D+00
 E= -2746.99015254659     Delta-E=       -0.000000000165 Rises=F Damp=F
 DIIS: error= 9.23D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.99015254659     IErMin=20 ErrMin= 9.23D-08
 ErrMax= 9.23D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.61D-11 BMatP= 1.61D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.166D-07 0.159D-06-0.185D-06-0.293D-05 0.503D-05 0.879D-04
 Coeff-Com: -0.479D-05-0.677D-03-0.497D-04 0.147D-02 0.112D-02-0.398D-02
 Coeff-Com: -0.849D-02 0.209D-02 0.378D-01 0.522D-01-0.941D-01-0.240D+00
 Coeff-Com:  0.174D+00 0.108D+01
 Coeff:      0.166D-07 0.159D-06-0.185D-06-0.293D-05 0.503D-05 0.879D-04
 Coeff:     -0.479D-05-0.677D-03-0.497D-04 0.147D-02 0.112D-02-0.398D-02
 Coeff:     -0.849D-02 0.209D-02 0.378D-01 0.522D-01-0.941D-01-0.240D+00
 Coeff:      0.174D+00 0.108D+01
 Gap=     0.272 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.26D-07 MaxDP=1.37D-05 DE=-1.65D-10 OVMax= 5.48D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2746.99015254656     Delta-E=        0.000000000022 Rises=F Damp=F
 DIIS: error= 3.79D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2746.99015254659     IErMin=20 ErrMin= 3.79D-08
 ErrMax= 3.79D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.76D-12 BMatP= 4.61D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.695D-09 0.244D-06 0.297D-06-0.617D-06-0.122D-04-0.114D-04
 Coeff-Com:  0.105D-03-0.530D-04-0.176D-03 0.126D-03 0.714D-03-0.505D-03
 Coeff-Com: -0.287D-02-0.372D-02 0.162D-01 0.101D-01-0.443D-01-0.173D+00
 Coeff-Com:  0.119D+00 0.108D+01
 Coeff:      0.695D-09 0.244D-06 0.297D-06-0.617D-06-0.122D-04-0.114D-04
 Coeff:      0.105D-03-0.530D-04-0.176D-03 0.126D-03 0.714D-03-0.505D-03
 Coeff:     -0.287D-02-0.372D-02 0.162D-01 0.101D-01-0.443D-01-0.173D+00
 Coeff:      0.119D+00 0.108D+01
 Gap=     0.272 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.06D-07 MaxDP=1.33D-05 DE= 2.18D-11 OVMax= 2.49D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  5.89D-08    CP:  1.00D+00
 E= -2746.99015254659     Delta-E=       -0.000000000025 Rises=F Damp=F
 DIIS: error= 2.22D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.99015254659     IErMin=20 ErrMin= 2.22D-08
 ErrMax= 2.22D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.05D-12 BMatP= 7.76D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.166D-08 0.145D-05 0.381D-07-0.204D-04-0.920D-05 0.135D-03
 Coeff-Com:  0.388D-04-0.274D-03-0.271D-03 0.723D-03 0.165D-02-0.265D-03
 Coeff-Com: -0.653D-02-0.102D-01 0.178D-01 0.411D-01-0.472D-01-0.189D+00
 Coeff-Com:  0.143D+00 0.105D+01
 Coeff:      0.166D-08 0.145D-05 0.381D-07-0.204D-04-0.920D-05 0.135D-03
 Coeff:      0.388D-04-0.274D-03-0.271D-03 0.723D-03 0.165D-02-0.265D-03
 Coeff:     -0.653D-02-0.102D-01 0.178D-01 0.411D-01-0.472D-01-0.189D+00
 Coeff:      0.143D+00 0.105D+01
 Gap=     0.272 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=2.52D-08 MaxDP=1.50D-06 DE=-2.46D-11 OVMax= 1.10D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.33D-08    CP:  1.00D+00  1.15D+00
 E= -2746.99015254660     Delta-E=       -0.000000000014 Rises=F Damp=F
 DIIS: error= 1.03D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.99015254660     IErMin=20 ErrMin= 1.03D-08
 ErrMax= 1.03D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.87D-13 BMatP= 2.05D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.244D-06 0.229D-06-0.280D-05 0.110D-05 0.829D-05 0.159D-04
 Coeff-Com: -0.265D-04-0.772D-04 0.326D-04 0.291D-03 0.621D-04-0.676D-03
 Coeff-Com: -0.600D-02 0.403D-02 0.219D-01 0.283D-01-0.903D-01-0.248D+00
 Coeff-Com:  0.321D+00 0.969D+00
 Coeff:      0.244D-06 0.229D-06-0.280D-05 0.110D-05 0.829D-05 0.159D-04
 Coeff:     -0.265D-04-0.772D-04 0.326D-04 0.291D-03 0.621D-04-0.676D-03
 Coeff:     -0.600D-02 0.403D-02 0.219D-01 0.283D-01-0.903D-01-0.248D+00
 Coeff:      0.321D+00 0.969D+00
 Gap=     0.272 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.58D-08 MaxDP=1.97D-06 DE=-1.36D-11 OVMax= 5.92D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  9.74D-09    CP:  1.00D+00  1.21D+00  1.36D+00
 E= -2746.99015254660     Delta-E=        0.000000000001 Rises=F Damp=F
 DIIS: error= 4.63D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2746.99015254660     IErMin=20 ErrMin= 4.63D-09
 ErrMax= 4.63D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.59D-13 BMatP= 6.87D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.515D-06 0.507D-05 0.138D-05-0.371D-04-0.305D-05 0.740D-04
 Coeff-Com:  0.506D-04-0.176D-03-0.394D-03 0.181D-04 0.130D-02 0.139D-02
 Coeff-Com: -0.293D-02-0.514D-02 0.168D-01 0.253D-01-0.871D-01-0.209D+00
 Coeff-Com:  0.203D+00 0.106D+01
 Coeff:      0.515D-06 0.507D-05 0.138D-05-0.371D-04-0.305D-05 0.740D-04
 Coeff:      0.506D-04-0.176D-03-0.394D-03 0.181D-04 0.130D-02 0.139D-02
 Coeff:     -0.293D-02-0.514D-02 0.168D-01 0.253D-01-0.871D-01-0.209D+00
 Coeff:      0.203D+00 0.106D+01
 Gap=     0.272 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=7.91D-09 MaxDP=4.94D-07 DE= 9.09D-13 OVMax= 3.53D-07

 Error on total polarization charges =  0.01603
 SCF Done:  E(UBHandHLYP) =  -2746.99015255     A.U. after   24 cycles
            NFock= 24  Conv=0.79D-08     -V/T= 2.0017
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7550 S= 0.5025
 <L.S>= 0.000000000000E+00
 KE= 2.742436590826D+03 PE=-9.878931301949D+03 EE= 2.703340357562D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7550,   after     0.7500
 Leave Link  502 at Mon Jul 26 18:03:46 2021, MaxMem=  4294967296 cpu:      3847.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14904343D+03


 **** Warning!!: The largest beta MO coefficient is  0.15578864D+03

 Leave Link  801 at Mon Jul 26 18:03:46 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 18:03:49 2021, MaxMem=  4294967296 cpu:        39.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 18:03:49 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     268
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 18:08:52 2021, MaxMem=  4294967296 cpu:      4759.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 910000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.21D+02 2.30D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.10D+01 4.12D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.24D-01 6.96D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 5.30D-03 9.21D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 5.61D-05 6.33D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 5.58D-07 5.29D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 5.41D-09 4.45D-06.
     38 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.32D-11 5.79D-07.
      6 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.62D-13 3.94D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 6.21D-15 4.12D-09.
      3 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 7.49D-15 8.01D-09.
      2 vectors produced by pass 11 Test12= 5.06D-14 1.15D-09 XBig12= 5.47D-16 1.99D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14
 Solved reduced A of dimension   640 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      157.96 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 18:28:37 2021, MaxMem=  4294967296 cpu:     18872.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     268
 Leave Link  701 at Mon Jul 26 18:28:52 2021, MaxMem=  4294967296 cpu:       226.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 18:28:52 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 18:32:51 2021, MaxMem=  4294967296 cpu:      3805.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.21864604D+00-4.78035977D+00 6.99032705D-01
 Polarizability= 1.64035265D+02-1.57061651D+00 1.68764900D+02
                -7.71942954D+00-2.73440058D+00 1.41089080D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.034241597   -0.043321934    0.021693392
      2        6          -0.010403789   -0.010139985   -0.016209996
      3        6           0.010360778    0.008160253    0.013622844
      4        1          -0.001275407   -0.002035762   -0.001674253
      5        1           0.000684565   -0.001770611    0.000538660
      6        1          -0.001213550    0.000509410    0.000303267
      7        7           0.020005100    0.008201024   -0.017890888
      8        1          -0.004078193   -0.006847315   -0.010004890
      9        1          -0.003904145   -0.000752084    0.000356511
     10        1           0.001330822   -0.001632357    0.000752825
     11        8          -0.001401834   -0.001260557    0.006558897
     12        1           0.003342496   -0.000839665    0.002836699
     13        8           0.416481716   -0.957177090    0.999158103
     14        1           0.003408546    0.003720263   -0.003844562
     15        6          -0.004135995   -0.009353280   -0.006655285
     16        8          -0.013323053   -0.011608600   -0.008357518
     17        1          -0.004552081   -0.002026522    0.003331079
     18        1          -0.003866212    0.001133565    0.001665009
     19        1           0.000832722   -0.001087048    0.002239123
     20        6          -0.010034880    0.006923102   -0.013410315
     21        1           0.003251902    0.000259162   -0.000180606
     22        7          -0.066011063    0.016458710    0.003389604
     23        6           0.038059185    0.009084760    0.006684387
     24        1          -0.001795059    0.001742633   -0.001089815
     25        8          -0.000713162   -0.003606644    0.001756489
     26        1          -0.023468270   -0.010029135    0.015337027
     27       29          -0.380969800    0.990981098   -0.997011816
     28       17          -0.000852939    0.016314607   -0.003893972
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.999158103 RMS     0.224217224
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jul 26 18:32:51 2021, MaxMem=  4294967296 cpu:         3.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     3.596348317 RMS     0.584784884
 Search for a local minimum.
 Step number   6 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .58478D+00 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  5.32D-01 DEPred=-5.84D-02 R=-9.12D+00
 Trust test=-9.12D+00 RLast= 1.56D+00 DXMaxT set to 4.24D-01
 ITU= -1  0  1  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.89449.
 Iteration  1 RMS(Cart)=  0.27707301 RMS(Int)=  0.03850957
 Iteration  2 RMS(Cart)=  0.16450234 RMS(Int)=  0.00528395
 Iteration  3 RMS(Cart)=  0.01193918 RMS(Int)=  0.00068751
 Iteration  4 RMS(Cart)=  0.00005860 RMS(Int)=  0.00068656
 Iteration  5 RMS(Cart)=  0.00000001 RMS(Int)=  0.00068656
 ITry= 1 IFail=0 DXMaxC= 1.74D+00 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.79145   0.66342  -0.04856   0.00000  -0.04856   2.74288
    R2        2.42356   0.00849   0.03130   0.00000   0.03130   2.45487
    R3        2.33949  -0.85423  -0.03959   0.00000  -0.03959   2.29989
    R4        2.86311   0.00183   0.03162   0.00000   0.03162   2.89474
    R5        2.73160   1.38259   0.01196   0.00000   0.01196   2.74357
    R6        2.04776   0.01070  -0.03342   0.00000  -0.03342   2.01434
    R7        2.04746   0.00036   0.00008   0.00000   0.00008   2.04753
    R8        2.04124   0.00154  -0.00674   0.00000  -0.00674   2.03450
    R9        2.05361  -0.00061  -0.00212   0.00000  -0.00212   2.05149
   R10        1.90753  -0.00035  -0.00224   0.00000  -0.00224   1.90529
   R11        1.91202   0.00005   0.00238   0.00000   0.00238   1.91440
   R12        3.85594   0.01293   0.01369   0.00000   0.01369   3.86963
   R13        1.82417   0.00010  -0.00313   0.00000  -0.00313   1.82104
   R14        2.05018  -0.00049   0.00129   0.00000   0.00129   2.05148
   R15        2.04889  -0.00048   0.00146   0.00000   0.00146   2.05035
   R16        2.05172  -0.00002   0.00202   0.00000   0.00202   2.05375
   R17        2.85394   0.00760  -0.01534   0.00000  -0.01505   2.83889
   R18        4.08869  -0.00986  -0.07030   0.00000  -0.07058   4.01811
   R19        2.30918  -0.00181  -0.00586   0.00000  -0.00585   2.30333
   R20        4.19278   0.02342  -0.15850   0.00000  -0.15844   4.03434
   R21        1.91429   0.00032   0.00132   0.00000   0.00132   1.91561
   R22        2.81639   0.00620  -0.03177   0.00000  -0.03189   2.78450
   R23        2.46319   0.00272  -0.01026   0.00000  -0.01026   2.45293
   R24        1.90756   0.00029  -0.00198   0.00000  -0.00198   1.90557
   R25        2.78765   0.00552   0.00196   0.00000   0.00168   2.78933
   R26        3.81075   0.05985   0.00797   0.00000   0.00818   3.81893
   R27        2.09913  -0.00410   0.02580   0.00000   0.02595   2.12508
   R28        1.82060  -0.00022   0.00116   0.00000   0.00116   1.82175
   R29        4.36039   0.01566  -0.04302   0.00000  -0.04302   4.31737
    A1        2.07741  -0.89304  -0.09135   0.00000  -0.09135   1.98606
    A2        2.03099   1.79349   0.11300   0.00000   0.11300   2.14399
    A3        2.16164  -0.90026  -0.02204   0.00000  -0.02205   2.13959
    A4        2.20050  -1.91560   0.01433   0.00000   0.01544   2.21594
    A5        1.78950   3.44523   0.19423   0.00000   0.19467   1.98417
    A6        1.65000   0.00993  -0.10534   0.00000  -0.10644   1.54357
    A7        2.10415  -1.72777  -0.09306   0.00000  -0.09127   2.01288
    A8        1.82806   0.53696  -0.04445   0.00000  -0.04343   1.78464
    A9        1.79613   0.06386  -0.06026   0.00000  -0.06054   1.73559
   A10        1.87951   0.00064   0.01254   0.00000   0.01254   1.89206
   A11        1.92067   0.00119   0.00653   0.00000   0.00653   1.92720
   A12        1.98000  -0.00188  -0.00996   0.00000  -0.00996   1.97003
   A13        1.90732  -0.00117   0.00303   0.00000   0.00305   1.91036
   A14        1.87103   0.00131  -0.01214   0.00000  -0.01215   1.85888
   A15        1.90360  -0.00011  -0.00011   0.00000  -0.00011   1.90349
   A16        1.95003  -1.32072  -0.12800   0.00000  -0.13050   1.81953
   A17        1.97664  -0.76089  -0.01595   0.00000  -0.01308   1.96356
   A18        1.65456   3.59635   0.36800   0.00000   0.36846   2.02302
   A19        1.84855   0.59980   0.00213   0.00000   0.00337   1.85192
   A20        2.16360  -1.46342  -0.23003   0.00000  -0.23138   1.93222
   A21        1.86917  -0.62516  -0.00532   0.00000  -0.00218   1.86699
   A22        1.94660   0.00653  -0.02818   0.00000  -0.02818   1.91841
   A23        1.91102   0.00068  -0.00487   0.00000  -0.00486   1.90616
   A24        1.86839   0.00202  -0.02173   0.00000  -0.02171   1.84668
   A25        2.00971  -0.00832   0.05377   0.00000   0.05358   2.06329
   A26        2.44302  -0.00334   0.04990   0.00000   0.05012   2.49314
   A27        1.89109  -0.00174   0.01126   0.00000   0.01127   1.90236
   A28        1.87197   0.00339  -0.01097   0.00000  -0.01078   1.86119
   A29        1.44217   0.00422  -0.05438   0.00000  -0.05457   1.38760
   A30        1.90902   0.00416  -0.02889   0.00000  -0.02890   1.88012
   A31        1.82429  -0.00136   0.00676   0.00000   0.00678   1.83108
   A32        1.90618   0.01325   0.01502   0.00000   0.01500   1.92117
   A33        2.09352  -0.00079   0.00985   0.00000   0.00960   2.10312
   A34        2.15306   0.00233  -0.01872   0.00000  -0.01856   2.13450
   A35        2.02843  -0.00055   0.01019   0.00000   0.01031   2.03873
   A36        1.84490   0.00033   0.00502   0.00000   0.00494   1.84985
   A37        1.95609  -0.00281   0.00133   0.00000   0.00120   1.95728
   A38        1.90468   0.00112   0.03078   0.00000   0.03111   1.93579
   A39        1.90812   0.00012   0.00277   0.00000   0.00315   1.91127
   A40        1.98573  -0.00057  -0.02349   0.00000  -0.02360   1.96213
   A41        1.86629   0.00165  -0.01645   0.00000  -0.01679   1.84950
   A42        2.19945  -0.00890   0.11810   0.00000   0.11890   2.31834
   A43        2.05805   0.00843  -0.01569   0.00000  -0.01370   2.04435
   A44        1.87093  -0.00356  -0.00167   0.00000  -0.00094   1.86999
   A45        1.59187   0.00656  -0.09306   0.00000  -0.09341   1.49845
   A46        1.68714   0.01184  -0.08216   0.00000  -0.08211   1.60503
   A47        1.92801  -0.00026  -0.00496   0.00000  -0.00496   1.92305
   A48        1.65781  -0.01141  -0.05287   0.00000  -0.05258   1.60523
   A49        1.65903  -0.01957   0.06727   0.00000   0.06830   1.72732
   A50        1.32519  -0.01678   0.02201   0.00000   0.02229   1.34748
   A51        2.39928  -0.01103   0.17610   0.00000   0.17634   2.57562
   A52        1.68907  -0.00242   0.00268   0.00000   0.00277   1.69184
   A53        2.98300  -0.02819  -0.03086   0.00000  -0.03029   2.95271
   A54        3.00711   0.06504  -0.09118   0.00000  -0.09097   2.91614
    D1       -0.30938  -0.14866   0.08122   0.00000   0.08029  -0.22909
    D2       -2.81819   0.37423  -0.13814   0.00000  -0.13672  -2.95491
    D3        1.64436  -0.17187  -0.05450   0.00000  -0.05493   1.58943
    D4        2.99890  -0.06582   0.08667   0.00000   0.08570   3.08460
    D5        0.49009   0.45708  -0.13269   0.00000  -0.13131   0.35878
    D6       -1.33055  -0.08903  -0.04905   0.00000  -0.04952  -1.38006
    D7       -2.93297  -0.09328  -0.00397   0.00000  -0.00391  -2.93688
    D8        0.02865   0.08875   0.00451   0.00000   0.00445   0.03311
    D9       -2.84380  -0.48734   0.08964   0.00000   0.08898  -2.75483
   D10        1.36187  -0.48699   0.07450   0.00000   0.07385   1.43572
   D11       -0.77616  -0.48641   0.07687   0.00000   0.07621  -0.69995
   D12       -0.43698   0.48204   0.40132   0.00000   0.40215  -0.03483
   D13       -2.51449   0.48240   0.38618   0.00000   0.38703  -2.12747
   D14        1.63066   0.48298   0.38855   0.00000   0.38939   2.02005
   D15        1.57128   0.00169   0.25756   0.00000   0.25737   1.82865
   D16       -0.50623   0.00205   0.24242   0.00000   0.24224  -0.26399
   D17       -2.64426   0.00263   0.24478   0.00000   0.24460  -2.39966
   D18       -2.70409  -0.98415   0.03497   0.00000   0.03442  -2.66967
   D19        1.49332  -0.27729   0.12206   0.00000   0.12138   1.61470
   D20       -0.44270  -1.15505  -0.09887   0.00000  -0.09876  -0.54146
   D21        1.02592  -0.25769  -0.18870   0.00000  -0.18891   0.83702
   D22       -1.05985   0.44917  -0.10160   0.00000  -0.10194  -1.16179
   D23       -2.99586  -0.42859  -0.32253   0.00000  -0.32209   2.96523
   D24       -0.99879  -0.05679  -0.05751   0.00000  -0.05727  -1.05606
   D25       -3.08456   0.65008   0.02959   0.00000   0.02970  -3.05486
   D26        1.26261  -0.22769  -0.19134   0.00000  -0.19045   1.07216
   D27       -1.28625  -0.06054   0.05142   0.00000   0.04995  -1.23629
   D28        2.57761  -0.04197  -0.13597   0.00000  -0.13768   2.43993
   D29        0.81335   0.48409   0.01607   0.00000   0.01752   0.83087
   D30       -1.60597   0.50266  -0.17132   0.00000  -0.17012  -1.77609
   D31        2.97019  -0.47029  -0.12944   0.00000  -0.12905   2.84114
   D32        0.55086  -0.45172  -0.31682   0.00000  -0.31668   0.23418
   D33       -1.71396   0.00446  -0.18007   0.00000  -0.17970  -1.89366
   D34        0.78234  -0.00376   0.08070   0.00000   0.08026   0.86260
   D35        2.43766   0.00655  -0.20194   0.00000  -0.20151   2.23615
   D36       -1.34923  -0.00168   0.05884   0.00000   0.05845  -1.29078
   D37        0.39028   0.00451  -0.19454   0.00000  -0.19413   0.19615
   D38        2.88657  -0.00371   0.06624   0.00000   0.06583   2.95241
   D39        0.14818   0.01075   0.02436   0.00000   0.02428   0.17247
   D40       -2.85107   0.00227   0.01159   0.00000   0.01133  -2.83974
   D41        2.52506   0.05754  -0.09219   0.00000  -0.09182   2.43324
   D42       -0.48205  -0.00751  -0.00101   0.00000  -0.00085  -0.48290
   D43       -1.95942   0.01104   0.03313   0.00000   0.03262  -1.92680
   D44        2.96937  -0.00533   0.19830   0.00000   0.19730  -3.11651
   D45        0.41772  -0.00175  -0.03502   0.00000  -0.03500   0.38272
   D46       -1.28149  -0.01601   0.07971   0.00000   0.07986  -1.20164
   D47       -0.30469   0.00279   0.20810   0.00000   0.20726  -0.09743
   D48       -2.85634   0.00638  -0.02522   0.00000  -0.02505  -2.88138
   D49        1.72763  -0.00789   0.08951   0.00000   0.08981   1.81744
   D50        0.12110   0.00177   0.00817   0.00000   0.00825   0.12935
   D51       -2.88305  -0.00639  -0.00423   0.00000  -0.00431  -2.88735
   D52       -1.32437   0.00617  -0.15727   0.00000  -0.15820  -1.48256
   D53        1.28295  -0.00347   0.08301   0.00000   0.08346   1.36640
   D54        2.91215   0.00673  -0.04015   0.00000  -0.04012   2.87203
   D55        0.71520   0.00497  -0.14849   0.00000  -0.14936   0.56584
   D56       -2.96067  -0.00467   0.09179   0.00000   0.09230  -2.86837
   D57       -1.33147   0.00553  -0.03137   0.00000  -0.03128  -1.36275
   D58        2.87235   0.00537  -0.18516   0.00000  -0.18621   2.68614
   D59       -0.80352  -0.00427   0.05513   0.00000   0.05545  -0.74807
   D60        0.82569   0.00593  -0.06803   0.00000  -0.06813   0.75756
   D61       -1.44000   0.00665  -0.03330   0.00000  -0.03356  -1.47356
   D62        0.95685  -0.00257   0.14568   0.00000   0.14567   1.10252
   D63        2.78777   0.00583  -0.04541   0.00000  -0.04577   2.74199
   D64       -1.09857  -0.00339   0.13358   0.00000   0.13346  -0.96511
   D65        0.67930   0.00489  -0.02416   0.00000  -0.02457   0.65473
   D66        3.07615  -0.00433   0.15483   0.00000   0.15466  -3.05237
         Item               Value     Threshold  Converged?
 Maximum Force            3.596348     0.000450     NO 
 RMS     Force            0.584785     0.000300     NO 
 Maximum Displacement     1.737235     0.001800     NO 
 RMS     Displacement     0.416494     0.001200     NO 
 Predicted change in Energy=-7.738523D+00
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 18:32:52 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.872519   -1.211287    0.817474
      2          6           0        2.243662   -0.955302   -0.562197
      3          6           0        3.438102   -1.544178   -1.319189
      4          1           0        3.670497   -0.891693   -2.152402
      5          1           0        3.200983   -2.527167   -1.688780
      6          1           0        4.336208   -1.600815   -0.711959
      7          7           0        1.744047    0.307369   -1.075877
      8          1           0        1.446442   -1.594915   -0.864799
      9          1           0        1.662302    0.156243   -2.069363
     10          1           0        2.408633    1.063182   -0.960305
     11          8           0        2.492545   -2.222010    1.348096
     12          1           0        2.080281   -2.456434    2.186973
     13          8           0        0.936929   -0.656209    1.363161
     14          1           0       -4.136168   -0.092114    1.932809
     15          6           0       -3.259455   -0.720465    1.810067
     16          8           0       -1.121214   -0.580086   -1.309495
     17          1           0       -2.491297    1.586816    0.077325
     18          1           0       -2.687421   -0.719360    2.732020
     19          1           0       -3.637017   -1.723389    1.629192
     20          6           0       -1.981784   -1.038725   -0.578255
     21          1           0       -1.801848    1.419809    1.527945
     22          7           0       -1.844112    1.013169    0.606154
     23          6           0       -2.296428   -0.388321    0.705943
     24          1           0       -2.123992   -2.623207   -1.551340
     25          8           0       -2.556926   -2.178297   -0.813792
     26          1           0       -1.278732   -0.733741    1.036972
     27         29           0       -0.035115    0.950893   -0.292539
     28         17           0        0.442398    3.177284   -0.105988
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.451471   0.000000
     3  C    2.669681   1.531828   0.000000
     4  H    3.486407   2.137442   1.083507   0.000000
     5  H    3.126926   2.157872   1.076611   1.763566   0.000000
     6  H    2.925861   2.194963   1.085602   1.738074   1.760978
     7  N    2.430555   1.451834   2.521358   2.511547   3.245444
     8  H    1.777289   1.065942   2.043466   2.664370   2.150919
     9  H    3.201274   1.960883   2.570536   2.266697   3.116580
    10  H    2.936175   2.063973   2.826116   2.614371   3.748213
    11  O    1.299059   2.305583   2.909974   3.925660   3.133308
    12  H    1.862548   3.136563   3.868987   4.879280   4.035150
    13  O    1.217051   2.346064   3.773507   4.459488   4.235655
    14  H    6.212957   6.904519   8.369800   8.847164   8.536930
    15  C    5.250076   5.997256   7.438280   7.984655   7.565934
    16  O    3.726238   3.467223   4.660143   4.875253   4.755667
    17  H    5.236419   5.412134   6.849171   7.005883   7.241964
    18  H    4.969963   5.934907   7.390173   8.019377   7.581883
    19  H    5.592505   6.322541   7.666966   8.269942   7.642855
    20  C    4.102863   4.226300   5.493599   5.869228   5.505434
    21  H    4.574757   5.135757   6.659464   6.988173   7.138225
    22  N    4.336612   4.685064   6.176468   6.453608   6.576754
    23  C    4.250862   4.747849   6.190477   6.635339   6.366388
    24  H    4.855604   4.778777   5.670545   6.077460   5.327614
    25  O    4.818311   4.960309   6.049620   6.498310   5.834453
    26  H    3.194778   3.874750   5.334493   5.889985   5.542016
    27  Cu   3.089695   2.983140   4.398025   4.537155   4.951638
    28  Cl   4.707184   4.531109   5.721740   5.582564   6.531140
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.239275   0.000000
     8  H    2.893811   1.936958   0.000000
     9  H    3.475568   1.008235   2.136381   0.000000
    10  H    3.297591   1.013057   2.828500   1.615413   0.000000
    11  O    2.833514   3.582409   2.526754   4.245518   4.015999
    12  H    3.771617   4.289271   3.233772   5.011705   4.732956
    13  O    4.093104   2.743871   2.470745   3.601176   3.243565
    14  H    9.002896   6.617303   6.422660   7.049916   7.248396
    15  C    8.051690   5.866868   5.483159   6.327897   6.556186
    16  O    5.584120   3.008633   2.796514   2.977842   3.909231
    17  H    7.576199   4.572198   5.149446   4.889498   5.035889
    18  H    7.872059   5.932298   5.549102   6.537588   6.540680
    19  H    8.310735   6.355880   5.663749   6.730164   7.142853
    20  C    6.344355   3.992669   3.484851   4.114694   4.882595
    21  H    7.198407   4.537706   5.036385   5.151462   4.903745
    22  N    6.838618   4.025204   4.448995   4.493068   4.532343
    23  C    6.890026   4.470381   4.234640   4.865226   5.198158
    24  H    6.594242   4.876070   3.778455   4.725432   5.872263
    25  O    6.918031   4.974494   4.045973   4.982812   5.931731
    26  H    5.944588   3.832131   3.432918   4.369332   4.562313
    27  Cu   5.078936   2.047720   3.000605   2.582595   2.535828
    28  Cl   6.193480   3.297179   4.935361   3.803906   3.010875
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.963654   0.000000
    13  O    2.207238   2.286204   0.000000
    14  H    6.987001   6.655738   5.136050   0.000000
    15  C    5.962680   5.627470   4.220603   1.085595   0.000000
    16  O    4.776815   5.098582   3.374143   4.454279   3.784633
    17  H    6.400054   6.457384   4.293864   2.994533   2.985969
    18  H    5.568235   5.103478   3.874749   1.769475   1.084998
    19  H    6.156229   5.791025   4.704320   1.732741   1.086795
    20  C    5.013044   5.114367   3.526230   3.441350   2.727235
    21  H    5.633560   5.525441   3.440625   2.810494   2.604800
    22  N    5.461086   5.471563   3.330777   2.869701   2.541277
    23  C    5.168079   5.062225   3.310332   2.231049   1.502275
    24  H    5.466270   5.628384   4.661827   4.753376   4.026010
    25  O    5.492980   5.530429   4.388952   3.793413   3.082768
    26  H    4.066235   3.946282   2.240884   3.062540   2.126292
    27  Cu   4.375849   4.715162   2.503795   4.781074   4.196517
    28  Cl   5.955656   6.299136   4.135049   5.984056   5.706788
                   16         17         18         19         20
    16  O    0.000000
    17  H    2.914766   0.000000
    18  H    4.336617   3.521977   0.000000
    19  H    4.033892   3.831243   1.768060   0.000000
    20  C    1.218869   2.753698   3.399682   2.842777   0.000000
    21  H    3.537501   1.614785   2.609613   3.641124   3.242351
    22  N    2.594370   1.013696   2.869170   3.427807   2.373193
    23  C    2.340917   2.081899   2.089845   2.105225   1.473496
    24  H    2.288754   4.528990   4.721151   3.635203   1.864860
    25  O    2.204828   3.869686   3.836445   2.709559   1.298034
    26  H    2.356762   2.788588   2.204042   2.625193   1.787807
    27  Cu   2.134879   2.563987   4.355735   4.880423   2.798165
    28  Cl   4.243954   3.342119   5.747512   6.608257   4.886146
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.008385   0.000000
    23  C    2.046859   1.476050   0.000000
    24  H    5.092323   4.237493   3.181160   0.000000
    25  O    4.358927   3.565082   2.362513   0.964030   0.000000
    26  H    2.269908   1.885989   1.124545   3.314197   2.673172
    27  Cu   2.579804   2.020890   2.811405   4.326913   4.052538
    28  Cl   3.285589   3.227796   4.568801   6.505466   6.178930
                   26         27         28
    26  H    0.000000
    27  Cu   2.480357   0.000000
    28  Cl   4.423207   2.284653   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 5.79D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.850068   -1.052587    1.009201
      2          6           0        2.379468   -0.604614   -0.265877
      3          6           0        3.742715   -0.953664   -0.871038
      4          1           0        4.000459   -0.191070   -1.596301
      5          1           0        3.702960   -1.912967   -1.358119
      6          1           0        4.541170   -0.962285   -0.135560
      7          7           0        1.787813    0.633333   -0.740482
      8          1           0        1.733159   -1.302844   -0.746492
      9          1           0        1.874498    0.581262   -1.743633
     10          1           0        2.315286    1.449692   -0.454799
     11          8           0        2.521695   -2.028773    1.541678
     12          1           0        2.028179   -2.402276    2.280304
     13          8           0        0.775972   -0.681556    1.444940
     14          1           0       -4.354204   -0.823775    1.244754
     15          6           0       -3.389375   -1.320113    1.209111
     16          8           0       -0.858679   -0.576453   -1.504925
     17          1           0       -2.708159    1.238803   -0.170709
     18          1           0       -2.964404   -1.346704    2.207066
     19          1           0       -3.591474   -2.337080    0.883444
     20          6           0       -1.743853   -1.215751   -0.963256
     21          1           0       -2.221971    1.004102    1.351155
     22          7           0       -2.071174    0.697264    0.402497
     23          6           0       -2.331484   -0.752449    0.306087
     24          1           0       -1.517683   -2.691185   -2.081130
     25          8           0       -2.112186   -2.386391   -1.386134
     26          1           0       -1.334857   -1.001036    0.763843
     27         29           0       -0.159520    0.960009   -0.197955
     28         17           0       -0.032529    3.195493    0.256055
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5405148      0.4302721      0.3069268
 Leave Link  202 at Mon Jul 26 18:32:52 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1566.8678201593 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2189
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.12D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     143
 GePol: Fraction of low-weight points (<1% of avg)   =       6.53%
 GePol: Cavity surface area                          =    295.149 Ang**2
 GePol: Cavity volume                                =    304.447 Ang**3
 Leave Link  301 at Mon Jul 26 18:32:52 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.12D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  8.02D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   385   385   385   385   385 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 18:32:54 2021, MaxMem=  4294967296 cpu:        29.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 18:32:54 2021, MaxMem=  4294967296 cpu:         5.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30269.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999747    0.004342    0.005206    0.021426 Ang=   2.58 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.978014   -0.065939   -0.037881   -0.194182 Ang= -24.07 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 1.06D-01
 Max alpha theta= 18.006 degrees.
 Max  beta theta= 65.089 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7533 S= 0.5016
 Leave Link  401 at Mon Jul 26 18:32:58 2021, MaxMem=  4294967296 cpu:        46.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14375163.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.66D-15 for   2185.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.39D-15 for   1865    377.
 Iteration    1 A^-1*A deviation from unit magnitude is 4.77D-15 for   2185.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.53D-11 for   1675   1621.
 E= -2747.51667635310    
 DIIS: error= 4.85D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.51667635310     IErMin= 1 ErrMin= 4.85D-02
 ErrMax= 4.85D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D+00 BMatP= 3.90D+00
 IDIUse=3 WtCom= 5.15D-01 WtEn= 4.85D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   103.229 Goal=   None    Shift=    0.000
 Gap=   103.116 Goal=   None    Shift=    0.000
 GapD=  103.116 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
 Damping current iteration by 5.00D-01
 RMSDP=6.18D-03 MaxDP=6.14D-01              OVMax= 3.19D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.06D-03    CP:  1.01D+00
 E= -2747.52299828304     Delta-E=       -0.006321929945 Rises=F Damp=T
 DIIS: error= 2.43D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.52299828304     IErMin= 2 ErrMin= 2.43D-02
 ErrMax= 2.43D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.77D-01 BMatP= 3.90D+00
 IDIUse=3 WtCom= 7.57D-01 WtEn= 2.43D-01
 Coeff-Com: -0.998D+00 0.200D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.755D+00 0.176D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=2.91D-03 MaxDP=3.32D-01 DE=-6.32D-03 OVMax= 1.18D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  9.12D-04    CP:  1.02D+00  1.77D+00
 E= -2747.52904000670     Delta-E=       -0.006041723660 Rises=F Damp=F
 DIIS: error= 1.44D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.52904000670     IErMin= 3 ErrMin= 1.44D-03
 ErrMax= 1.44D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-03 BMatP= 9.77D-01
 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.44D-02
 Coeff-Com: -0.519D+00 0.104D+01 0.482D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.511D+00 0.102D+01 0.490D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=6.36D-04 MaxDP=6.14D-02 DE=-6.04D-03 OVMax= 5.72D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.76D-04    CP:  1.02D+00  1.92D+00  6.59D-01
 E= -2747.52991833039     Delta-E=       -0.000878323684 Rises=F Damp=F
 DIIS: error= 2.08D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.52991833039     IErMin= 4 ErrMin= 2.08D-04
 ErrMax= 2.08D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-05 BMatP= 5.23D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.08D-03
 Coeff-Com: -0.192D+00 0.384D+00 0.204D+00 0.604D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.192D+00 0.383D+00 0.204D+00 0.605D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=2.64D-04 MaxDP=3.82D-02 DE=-8.78D-04 OVMax= 1.28D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.05D-04    CP:  1.02D+00  1.88D+00  7.67D-01  9.33D-01
 E= -2747.52994341483     Delta-E=       -0.000025084448 Rises=F Damp=F
 DIIS: error= 1.80D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.52994341483     IErMin= 5 ErrMin= 1.80D-04
 ErrMax= 1.80D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-05 BMatP= 8.50D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.80D-03
 Coeff-Com:  0.637D-01-0.127D+00-0.478D-01 0.269D+00 0.843D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.636D-01-0.127D+00-0.477D-01 0.268D+00 0.843D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=1.07D-04 MaxDP=1.76D-02 DE=-2.51D-05 OVMax= 2.16D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.30D-05    CP:  1.02D+00  1.88D+00  7.71D-01  1.21D+00  9.67D-01
 E= -2747.52996841891     Delta-E=       -0.000025004077 Rises=F Damp=F
 DIIS: error= 1.80D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.52996841891     IErMin= 5 ErrMin= 1.80D-04
 ErrMax= 1.80D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-05 BMatP= 2.38D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.80D-03
 Coeff-Com:  0.449D-01-0.897D-01-0.402D-01 0.108D-01 0.361D+00 0.713D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.448D-01-0.896D-01-0.401D-01 0.108D-01 0.360D+00 0.714D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=1.28D-04 MaxDP=1.62D-02 DE=-2.50D-05 OVMax= 1.59D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.45D-05    CP:  1.03D+00  1.86D+00  8.09D-01  1.33D+00  1.26D+00
                    CP:  1.52D+00
 E= -2747.52998348427     Delta-E=       -0.000015065357 Rises=F Damp=F
 DIIS: error= 1.62D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.52998348427     IErMin= 7 ErrMin= 1.62D-04
 ErrMax= 1.62D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-06 BMatP= 1.26D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.62D-03
 Coeff-Com: -0.920D-01 0.184D+00 0.705D-01-0.391D+00-0.108D+01 0.181D+00
 Coeff-Com:  0.213D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.918D-01 0.184D+00 0.704D-01-0.390D+00-0.108D+01 0.180D+00
 Coeff:      0.213D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=3.45D-04 MaxDP=4.70D-02 DE=-1.51D-05 OVMax= 5.70D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.05D-05    CP:  1.03D+00  1.81D+00  8.73D-01  1.78D+00  1.80D+00
                    CP:  3.00D+00  3.00D+00
 E= -2747.53002473709     Delta-E=       -0.000041252827 Rises=F Damp=F
 DIIS: error= 1.03D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.53002473709     IErMin= 8 ErrMin= 1.03D-04
 ErrMax= 1.03D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-06 BMatP= 8.62D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03
 Coeff-Com: -0.752D-01 0.150D+00 0.621D-01-0.115D+00-0.737D+00-0.379D+00
 Coeff-Com:  0.614D+00 0.148D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.751D-01 0.150D+00 0.620D-01-0.115D+00-0.736D+00-0.379D+00
 Coeff:      0.613D+00 0.148D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=3.06D-04 MaxDP=4.31D-02 DE=-4.13D-05 OVMax= 6.12D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  7.70D-05    CP:  1.03D+00  1.77D+00  9.11D-01  2.22D+00  2.20D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2747.53004912113     Delta-E=       -0.000024384038 Rises=F Damp=F
 DIIS: error= 4.15D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.53004912113     IErMin= 9 ErrMin= 4.15D-05
 ErrMax= 4.15D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-06 BMatP= 4.03D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.194D-01-0.389D-01-0.137D-01 0.151D+00 0.266D+00-0.440D-01
 Coeff-Com: -0.846D+00 0.269D+00 0.124D+01
 Coeff:      0.194D-01-0.389D-01-0.137D-01 0.151D+00 0.266D+00-0.440D-01
 Coeff:     -0.846D+00 0.269D+00 0.124D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=1.59D-04 MaxDP=2.21D-02 DE=-2.44D-05 OVMax= 3.11D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.01D-05    CP:  1.03D+00  1.75D+00  9.26D-01  2.45D+00  2.34D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.97D+00
 E= -2747.53005401980     Delta-E=       -0.000004898670 Rises=F Damp=F
 DIIS: error= 1.37D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.53005401980     IErMin=10 ErrMin= 1.37D-05
 ErrMax= 1.37D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-07 BMatP= 1.11D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.199D-01-0.398D-01-0.167D-01 0.655D-01 0.190D+00 0.154D+00
 Coeff-Com: -0.381D+00-0.281D+00 0.260D+00 0.103D+01
 Coeff:      0.199D-01-0.398D-01-0.167D-01 0.655D-01 0.190D+00 0.154D+00
 Coeff:     -0.381D+00-0.281D+00 0.260D+00 0.103D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=4.76D-05 MaxDP=6.39D-03 DE=-4.90D-06 OVMax= 9.59D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.77D-06    CP:  1.03D+00  1.75D+00  9.29D-01  2.54D+00  2.34D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.28D+00  1.32D+00
 E= -2747.53005456096     Delta-E=       -0.000000541155 Rises=F Damp=F
 DIIS: error= 5.64D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.53005456096     IErMin=11 ErrMin= 5.64D-06
 ErrMax= 5.64D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.53D-08 BMatP= 2.82D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.910D-03-0.182D-02-0.208D-02-0.885D-02-0.221D-01 0.845D-01
 Coeff-Com:  0.369D-01-0.117D+00-0.174D+00 0.277D+00 0.927D+00
 Coeff:      0.910D-03-0.182D-02-0.208D-02-0.885D-02-0.221D-01 0.845D-01
 Coeff:      0.369D-01-0.117D+00-0.174D+00 0.277D+00 0.927D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=1.39D-05 MaxDP=1.69D-03 DE=-5.41D-07 OVMax= 2.72D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.81D-06    CP:  1.03D+00  1.75D+00  9.27D-01  2.56D+00  2.33D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.38D+00  1.41D+00
                    CP:  1.57D+00
 E= -2747.53005463011     Delta-E=       -0.000000069155 Rises=F Damp=F
 DIIS: error= 4.77D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.53005463011     IErMin=12 ErrMin= 4.77D-06
 ErrMax= 4.77D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-08 BMatP= 7.53D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.370D-02 0.740D-02 0.238D-02-0.151D-01-0.486D-01 0.698D-02
 Coeff-Com:  0.827D-01 0.137D-01-0.114D+00-0.105D+00 0.360D+00 0.814D+00
 Coeff:     -0.370D-02 0.740D-02 0.238D-02-0.151D-01-0.486D-01 0.698D-02
 Coeff:      0.827D-01 0.137D-01-0.114D+00-0.105D+00 0.360D+00 0.814D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=3.90D-06 MaxDP=5.27D-04 DE=-6.92D-08 OVMax= 6.90D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.51D-06    CP:  1.03D+00  1.75D+00  9.26D-01  2.57D+00  2.33D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.41D+00  1.43D+00
                    CP:  1.84D+00  1.28D+00
 E= -2747.53005464591     Delta-E=       -0.000000015794 Rises=F Damp=F
 DIIS: error= 4.01D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.53005464591     IErMin=13 ErrMin= 4.01D-06
 ErrMax= 4.01D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-09 BMatP= 1.66D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.960D-03 0.192D-02 0.846D-03-0.176D-02-0.568D-02-0.140D-01
 Coeff-Com:  0.133D-01 0.208D-01 0.396D-02-0.726D-01-0.839D-01 0.216D+00
 Coeff-Com:  0.922D+00
 Coeff:     -0.960D-03 0.192D-02 0.846D-03-0.176D-02-0.568D-02-0.140D-01
 Coeff:      0.133D-01 0.208D-01 0.396D-02-0.726D-01-0.839D-01 0.216D+00
 Coeff:      0.922D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=2.23D-06 MaxDP=3.90D-04 DE=-1.58D-08 OVMax= 4.39D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.29D-07    CP:  1.03D+00  1.75D+00  9.26D-01  2.57D+00  2.33D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.41D+00  1.43D+00
                    CP:  1.96D+00  1.39D+00  1.67D+00
 E= -2747.53005465487     Delta-E=       -0.000000008966 Rises=F Damp=F
 DIIS: error= 3.54D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.53005465487     IErMin=14 ErrMin= 3.54D-06
 ErrMax= 3.54D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-09 BMatP= 5.99D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.159D-02-0.317D-02-0.938D-03 0.716D-02 0.235D-01-0.853D-02
 Coeff-Com: -0.363D-01-0.169D-02 0.564D-01 0.319D-01-0.208D+00-0.331D+00
 Coeff-Com:  0.330D+00 0.114D+01
 Coeff:      0.159D-02-0.317D-02-0.938D-03 0.716D-02 0.235D-01-0.853D-02
 Coeff:     -0.363D-01-0.169D-02 0.564D-01 0.319D-01-0.208D+00-0.331D+00
 Coeff:      0.330D+00 0.114D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=1.36D-06 MaxDP=1.51D-04 DE=-8.97D-09 OVMax= 6.92D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.50D-07    CP:  1.03D+00  1.75D+00  9.26D-01  2.57D+00  2.33D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.41D+00  1.44D+00
                    CP:  2.03D+00  1.50D+00  2.16D+00  1.57D+00
 E= -2747.53005466477     Delta-E=       -0.000000009900 Rises=F Damp=F
 DIIS: error= 2.99D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.53005466477     IErMin=15 ErrMin= 2.99D-06
 ErrMax= 2.99D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-09 BMatP= 4.07D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.790D-03-0.158D-02-0.601D-03 0.199D-02 0.641D-02 0.802D-02
 Coeff-Com: -0.125D-01-0.141D-01 0.282D-02 0.527D-01 0.294D-01-0.188D+00
 Coeff-Com: -0.623D+00 0.140D+00 0.160D+01
 Coeff:      0.790D-03-0.158D-02-0.601D-03 0.199D-02 0.641D-02 0.802D-02
 Coeff:     -0.125D-01-0.141D-01 0.282D-02 0.527D-01 0.294D-01-0.188D+00
 Coeff:     -0.623D+00 0.140D+00 0.160D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=1.20D-06 MaxDP=1.10D-04 DE=-9.90D-09 OVMax= 1.03D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.70D-07    CP:  1.03D+00  1.75D+00  9.26D-01  2.57D+00  2.33D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.42D+00  1.44D+00
                    CP:  2.05D+00  1.57D+00  2.45D+00  2.11D+00  2.22D+00
 E= -2747.53005467573     Delta-E=       -0.000000010960 Rises=F Damp=F
 DIIS: error= 2.05D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.53005467573     IErMin=16 ErrMin= 2.05D-06
 ErrMax= 2.05D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-09 BMatP= 2.54D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.125D-02 0.250D-02 0.770D-03-0.603D-02-0.183D-01 0.605D-02
 Coeff-Com:  0.296D-01 0.291D-03-0.456D-01-0.195D-01 0.186D+00 0.273D+00
 Coeff-Com: -0.408D+00-0.986D+00 0.208D+00 0.178D+01
 Coeff:     -0.125D-02 0.250D-02 0.770D-03-0.603D-02-0.183D-01 0.605D-02
 Coeff:      0.296D-01 0.291D-03-0.456D-01-0.195D-01 0.186D+00 0.273D+00
 Coeff:     -0.408D+00-0.986D+00 0.208D+00 0.178D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=2.01D-06 MaxDP=2.97D-04 DE=-1.10D-08 OVMax= 1.34D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.57D-07    CP:  1.03D+00  1.75D+00  9.27D-01  2.57D+00  2.33D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.42D+00  1.45D+00
                    CP:  2.01D+00  1.52D+00  2.48D+00  2.53D+00  3.00D+00
                    CP:  2.66D+00
 E= -2747.53005468423     Delta-E=       -0.000000008502 Rises=F Damp=F
 DIIS: error= 8.42D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.53005468423     IErMin=17 ErrMin= 8.42D-07
 ErrMax= 8.42D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-10 BMatP= 1.37D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.445D-03 0.890D-03 0.301D-03-0.156D-02-0.420D-02-0.288D-02
 Coeff-Com:  0.907D-02 0.500D-02-0.765D-02-0.242D-01 0.139D-01 0.116D+00
 Coeff-Com:  0.188D+00-0.189D+00-0.604D+00 0.226D+00 0.128D+01
 Coeff:     -0.445D-03 0.890D-03 0.301D-03-0.156D-02-0.420D-02-0.288D-02
 Coeff:      0.907D-02 0.500D-02-0.765D-02-0.242D-01 0.139D-01 0.116D+00
 Coeff:      0.188D+00-0.189D+00-0.604D+00 0.226D+00 0.128D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=1.01D-06 MaxDP=1.52D-04 DE=-8.50D-09 OVMax= 6.59D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.50D-07    CP:  1.03D+00  1.75D+00  9.27D-01  2.57D+00  2.34D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.42D+00  1.45D+00
                    CP:  1.98D+00  1.49D+00  2.35D+00  2.57D+00  3.00D+00
                    CP:  3.00D+00  1.83D+00
 E= -2747.53005468607     Delta-E=       -0.000000001837 Rises=F Damp=F
 DIIS: error= 2.83D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.53005468607     IErMin=18 ErrMin= 2.83D-07
 ErrMax= 2.83D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-10 BMatP= 3.82D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.352D-03-0.704D-03-0.232D-03 0.184D-02 0.533D-02-0.180D-02
 Coeff-Com: -0.851D-02 0.174D-03 0.128D-01 0.255D-02-0.568D-01-0.683D-01
 Coeff-Com:  0.167D+00 0.284D+00-0.177D+00-0.541D+00 0.244D+00 0.114D+01
 Coeff:      0.352D-03-0.704D-03-0.232D-03 0.184D-02 0.533D-02-0.180D-02
 Coeff:     -0.851D-02 0.174D-03 0.128D-01 0.255D-02-0.568D-01-0.683D-01
 Coeff:      0.167D+00 0.284D+00-0.177D+00-0.541D+00 0.244D+00 0.114D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=3.48D-07 MaxDP=3.53D-05 DE=-1.84D-09 OVMax= 2.45D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  9.35D-08    CP:  1.03D+00  1.75D+00  9.27D-01  2.57D+00  2.34D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.41D+00  1.45D+00
                    CP:  1.97D+00  1.49D+00  2.28D+00  2.50D+00  3.00D+00
                    CP:  3.00D+00  2.16D+00  1.60D+00
 E= -2747.53005468643     Delta-E=       -0.000000000357 Rises=F Damp=F
 DIIS: error= 2.14D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.53005468643     IErMin=19 ErrMin= 2.14D-07
 ErrMax= 2.14D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-11 BMatP= 1.12D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.130D-03-0.259D-03-0.933D-04 0.552D-03 0.122D-02 0.884D-03
 Coeff-Com: -0.315D-02-0.108D-02 0.309D-02 0.607D-02-0.868D-02-0.329D-01
 Coeff-Com: -0.276D-01 0.674D-01 0.119D+00-0.903D-01-0.273D+00 0.857D-01
 Coeff-Com:  0.115D+01
 Coeff:      0.130D-03-0.259D-03-0.933D-04 0.552D-03 0.122D-02 0.884D-03
 Coeff:     -0.315D-02-0.108D-02 0.309D-02 0.607D-02-0.868D-02-0.329D-01
 Coeff:     -0.276D-01 0.674D-01 0.119D+00-0.903D-01-0.273D+00 0.857D-01
 Coeff:      0.115D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=1.15D-07 MaxDP=1.94D-05 DE=-3.57D-10 OVMax= 8.36D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  6.04D-08    CP:  1.03D+00  1.75D+00  9.27D-01  2.57D+00  2.33D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.41D+00  1.45D+00
                    CP:  1.97D+00  1.50D+00  2.30D+00  2.51D+00  3.00D+00
                    CP:  3.00D+00  2.21D+00  1.68D+00  1.56D+00
 E= -2747.53005468655     Delta-E=       -0.000000000120 Rises=F Damp=F
 DIIS: error= 1.77D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.53005468655     IErMin=20 ErrMin= 1.77D-07
 ErrMax= 1.77D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-11 BMatP= 3.26D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.748D-04 0.149D-03 0.473D-04-0.398D-03-0.135D-02 0.891D-03
 Coeff-Com:  0.158D-02-0.299D-03-0.289D-02 0.118D-02 0.149D-01 0.113D-01
 Coeff-Com: -0.616D-01-0.690D-01 0.922D-01 0.148D+00-0.171D+00-0.342D+00
 Coeff-Com:  0.411D+00 0.968D+00
 Coeff:     -0.748D-04 0.149D-03 0.473D-04-0.398D-03-0.135D-02 0.891D-03
 Coeff:      0.158D-02-0.299D-03-0.289D-02 0.118D-02 0.149D-01 0.113D-01
 Coeff:     -0.616D-01-0.690D-01 0.922D-01 0.148D+00-0.171D+00-0.342D+00
 Coeff:      0.411D+00 0.968D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=8.10D-08 MaxDP=1.21D-05 DE=-1.20D-10 OVMax= 5.23D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.53005468617     Delta-E=        0.000000000381 Rises=F Damp=F
 DIIS: error= 1.51D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.53005468655     IErMin=20 ErrMin= 1.51D-07
 ErrMax= 1.51D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.03D-12 BMatP= 1.50D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.376D-09 0.776D-06-0.544D-04 0.109D-03-0.400D-03 0.391D-03
 Coeff-Com:  0.165D-03-0.134D-03-0.148D-02-0.164D-03 0.655D-02 0.161D-01
 Coeff-Com: -0.736D-02-0.483D-01 0.741D-02 0.107D+00 0.797D-02-0.433D+00
 Coeff-Com: -0.540D-01 0.140D+01
 Coeff:      0.376D-09 0.776D-06-0.544D-04 0.109D-03-0.400D-03 0.391D-03
 Coeff:      0.165D-03-0.134D-03-0.148D-02-0.164D-03 0.655D-02 0.161D-01
 Coeff:     -0.736D-02-0.483D-01 0.741D-02 0.107D+00 0.797D-02-0.433D+00
 Coeff:     -0.540D-01 0.140D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=9.49D-08 MaxDP=1.56D-05 DE= 3.81D-10 OVMax= 4.60D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  8.36D-08    CP:  1.00D+00
 E= -2747.53005468616     Delta-E=        0.000000000005 Rises=F Damp=F
 DIIS: error= 1.22D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.53005468655     IErMin=20 ErrMin= 1.22D-07
 ErrMax= 1.22D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-12 BMatP= 7.03D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.569D-05 0.849D-04 0.243D-03-0.447D-03-0.222D-03 0.427D-03
 Coeff-Com:  0.906D-03-0.121D-02-0.633D-02-0.344D-02 0.275D-01 0.293D-01
 Coeff-Com: -0.416D-01-0.641D-01 0.718D-01 0.157D+00-0.141D+00-0.485D+00
 Coeff-Com: -0.253D+00 0.171D+01
 Coeff:      0.569D-05 0.849D-04 0.243D-03-0.447D-03-0.222D-03 0.427D-03
 Coeff:      0.906D-03-0.121D-02-0.633D-02-0.344D-02 0.275D-01 0.293D-01
 Coeff:     -0.416D-01-0.641D-01 0.718D-01 0.157D+00-0.141D+00-0.485D+00
 Coeff:     -0.253D+00 0.171D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=7.16D-08 MaxDP=1.15D-05 DE= 5.46D-12 OVMax= 5.26D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.43D-08    CP:  1.00D+00  1.71D+00
 E= -2747.53005468620     Delta-E=       -0.000000000038 Rises=F Damp=F
 DIIS: error= 8.46D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.53005468655     IErMin=20 ErrMin= 8.46D-08
 ErrMax= 8.46D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-12 BMatP= 4.15D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.345D-04-0.563D-04 0.201D-03-0.235D-03-0.443D-04 0.160D-03
 Coeff-Com:  0.753D-03-0.701D-03-0.483D-02-0.810D-02 0.912D-02 0.281D-01
 Coeff-Com: -0.131D-01-0.627D-01 0.119D-01 0.269D+00-0.280D-01-0.947D+00
 Coeff-Com:  0.208D+00 0.154D+01
 Coeff:      0.345D-04-0.563D-04 0.201D-03-0.235D-03-0.443D-04 0.160D-03
 Coeff:      0.753D-03-0.701D-03-0.483D-02-0.810D-02 0.912D-02 0.281D-01
 Coeff:     -0.131D-01-0.627D-01 0.119D-01 0.269D+00-0.280D-01-0.947D+00
 Coeff:      0.208D+00 0.154D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=8.10D-08 MaxDP=1.39D-05 DE=-3.82D-11 OVMax= 5.18D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.73D-08    CP:  1.00D+00  2.16D+00  2.51D+00
 E= -2747.53005468617     Delta-E=        0.000000000027 Rises=F Damp=F
 DIIS: error= 4.45D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.53005468655     IErMin=20 ErrMin= 4.45D-08
 ErrMax= 4.45D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-12 BMatP= 2.24D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.678D-04 0.222D-03-0.100D-03-0.222D-03-0.169D-03 0.118D-02
 Coeff-Com:  0.258D-02-0.177D-02-0.201D-01-0.894D-02 0.402D-01 0.283D-01
 Coeff-Com: -0.785D-01-0.898D-01 0.229D+00 0.304D+00-0.285D+00-0.109D+01
 Coeff-Com:  0.729D+00 0.125D+01
 Coeff:     -0.678D-04 0.222D-03-0.100D-03-0.222D-03-0.169D-03 0.118D-02
 Coeff:      0.258D-02-0.177D-02-0.201D-01-0.894D-02 0.402D-01 0.283D-01
 Coeff:     -0.785D-01-0.898D-01 0.229D+00 0.304D+00-0.285D+00-0.109D+01
 Coeff:      0.729D+00 0.125D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=7.33D-08 MaxDP=9.78D-06 DE= 2.73D-11 OVMax= 4.54D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  3.46D-08    CP:  1.00D+00  2.49D+00  3.00D+00  2.13D+00
 E= -2747.53005468618     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 9.92D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.53005468655     IErMin=20 ErrMin= 9.92D-09
 ErrMax= 9.92D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-13 BMatP= 1.00D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.235D-04 0.240D-04-0.210D-04-0.752D-04 0.140D-03 0.104D-02
 Coeff-Com:  0.827D-03-0.356D-02-0.406D-02 0.439D-02 0.790D-02-0.752D-02
 Coeff-Com: -0.186D-01 0.982D-02 0.669D-01 0.893D-01-0.249D+00-0.146D+00
 Coeff-Com:  0.249D+00 0.999D+00
 Coeff:     -0.235D-04 0.240D-04-0.210D-04-0.752D-04 0.140D-03 0.104D-02
 Coeff:      0.827D-03-0.356D-02-0.406D-02 0.439D-02 0.790D-02-0.752D-02
 Coeff:     -0.186D-01 0.982D-02 0.669D-01 0.893D-01-0.249D+00-0.146D+00
 Coeff:      0.249D+00 0.999D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=1.95D-08 MaxDP=1.44D-06 DE=-1.82D-12 OVMax= 1.12D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.34D-08    CP:  1.00D+00  2.53D+00  3.00D+00  2.28D+00  1.37D+00
 E= -2747.53005468618     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 2.93D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -2747.53005468655     IErMin=20 ErrMin= 2.93D-09
 ErrMax= 2.93D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-14 BMatP= 1.44D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.212D-04-0.260D-04-0.252D-04 0.322D-04 0.662D-04-0.865D-04
 Coeff-Com: -0.265D-03-0.452D-04 0.123D-03 0.109D-04 0.179D-02 0.993D-03
 Coeff-Com: -0.152D-01-0.709D-02 0.504D-01 0.579D-01-0.138D+00-0.927D-01
 Coeff-Com:  0.327D+00 0.814D+00
 Coeff:      0.212D-04-0.260D-04-0.252D-04 0.322D-04 0.662D-04-0.865D-04
 Coeff:     -0.265D-03-0.452D-04 0.123D-03 0.109D-04 0.179D-02 0.993D-03
 Coeff:     -0.152D-01-0.709D-02 0.504D-01 0.579D-01-0.138D+00-0.927D-01
 Coeff:      0.327D+00 0.814D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=6.32D-09 MaxDP=8.17D-07 DE=-5.46D-12 OVMax= 2.34D-07

 Error on total polarization charges =  0.01496
 SCF Done:  E(UBHandHLYP) =  -2747.53005469     A.U. after   26 cycles
            NFock= 26  Conv=0.63D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.739364186959D+03 PE=-9.639675172895D+03 EE= 2.585913111090D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Mon Jul 26 18:36:58 2021, MaxMem=  4294967296 cpu:      3792.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.17910888D+03


 **** Warning!!: The largest beta MO coefficient is  0.17106435D+03

 Leave Link  801 at Mon Jul 26 18:36:58 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 18:37:01 2021, MaxMem=  4294967296 cpu:        45.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 18:37:02 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     269
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 18:41:37 2021, MaxMem=  4294967296 cpu:      4352.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.14D+02 3.16D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.00D+01 6.01D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.93D-01 2.23D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 6.51D-03 9.23D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 9.13D-05 1.20D-03.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 7.65D-07 5.62D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 7.18D-09 6.76D-06.
     32 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 7.56D-11 6.32D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 6.15D-13 4.17D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 8.75D-15 5.35D-09.
      3 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 3.63D-15 5.14D-09.
      3 vectors produced by pass 11 Test12= 5.06D-14 1.15D-09 XBig12= 3.13D-15 5.76D-09.
      1 vectors produced by pass 12 Test12= 5.06D-14 1.15D-09 XBig12= 2.51D-16 1.41D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   631 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.42 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 19:00:03 2021, MaxMem=  4294967296 cpu:     17635.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     269
 Leave Link  701 at Mon Jul 26 19:00:12 2021, MaxMem=  4294967296 cpu:       142.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 19:00:12 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 19:03:51 2021, MaxMem=  4294967296 cpu:      3494.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-2.25343816D-01-4.02217461D+00-8.23774333D-01
 Polarizability= 1.62188706D+02 5.47441707D-01 1.68028981D+02
                -1.19737640D+01 2.05624047D+00 1.39052638D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.003579857    0.008059489    0.028363423
      2        6          -0.014783920   -0.011896154   -0.036429947
      3        6           0.013953225    0.011286688    0.018331453
      4        1          -0.000899796   -0.001818311   -0.001890686
      5        1           0.000201701   -0.003435400   -0.001038395
      6        1          -0.000472500   -0.000786163    0.000748778
      7        7           0.001043606    0.017840793    0.003650432
      8        1          -0.015068066   -0.017792222   -0.017363044
      9        1          -0.003884960    0.007963032   -0.002818828
     10        1           0.001015581   -0.001279925    0.000764140
     11        8           0.007560000   -0.009318746    0.007082742
     12        1           0.001193897    0.000073482   -0.000312204
     13        8          -0.003199155    0.008809052   -0.002667757
     14        1           0.004656527    0.006174225   -0.007933435
     15        6          -0.012046061   -0.018837753   -0.007058767
     16        8           0.013966384    0.006026966   -0.003631836
     17        1          -0.000198826    0.000655092    0.001572883
     18        1          -0.004721183   -0.000104643    0.000975688
     19        1           0.001126662   -0.001507977    0.004992081
     20        6          -0.029846188   -0.008021351   -0.011807293
     21        1           0.001460671    0.000588994    0.001279169
     22        7          -0.011832980    0.012260164   -0.010910336
     23        6           0.068205071    0.016897609    0.020056813
     24        1          -0.001995315    0.000283622   -0.001134825
     25        8          -0.001534867   -0.004065406    0.002137618
     26        1          -0.020720175   -0.015706666    0.018794946
     27       29           0.002336005    0.002463250   -0.003329949
     28       17           0.000904807   -0.004811743   -0.000422861
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.068205071 RMS     0.012785842
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Mon Jul 26 19:03:51 2021, MaxMem=  4294967296 cpu:         6.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.027143463 RMS     0.007385038
 Search for a local minimum.
 Step number   7 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .73850D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  0  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00179  -0.00133   0.00042   0.00135   0.00462
     Eigenvalues ---    0.00495   0.00708   0.00974   0.01139   0.01328
     Eigenvalues ---    0.01538   0.02031   0.02046   0.02290   0.02464
     Eigenvalues ---    0.03232   0.03755   0.04094   0.04208   0.04390
     Eigenvalues ---    0.04699   0.04767   0.04915   0.05093   0.05705
     Eigenvalues ---    0.05777   0.05987   0.06451   0.06710   0.06735
     Eigenvalues ---    0.07371   0.07461   0.07985   0.08084   0.08507
     Eigenvalues ---    0.08844   0.10102   0.10188   0.11723   0.12006
     Eigenvalues ---    0.13238   0.13844   0.15580   0.16135   0.16312
     Eigenvalues ---    0.17091   0.17637   0.18076   0.18977   0.21367
     Eigenvalues ---    0.23087   0.23912   0.25858   0.26834   0.29158
     Eigenvalues ---    0.30298   0.32941   0.33613   0.34344   0.36025
     Eigenvalues ---    0.36071   0.36246   0.36799   0.36808   0.38255
     Eigenvalues ---    0.39164   0.40895   0.45332   0.46661   0.46685
     Eigenvalues ---    0.48106   0.48369   0.52139   0.53800   0.55543
     Eigenvalues ---    0.56489   0.82282   0.88244
 Eigenvalue     1 is  -1.79D-03 should be greater than     0.000000 Eigenvector:
                          D12       D15       D14       D9        D13
   1                   -0.34330  -0.33768  -0.33680  -0.33339  -0.33294
                          D17       D16       D11       D10       D62
   1                   -0.33118  -0.32732  -0.32688  -0.32303   0.02376
 Eigenvalue     2 is  -1.33D-03 should be greater than     0.000000 Eigenvector:
                          A51       D66       D62       D64       D27
   1                    0.38140   0.37751   0.37619   0.37426   0.30569
                          D29       D31       D43       R20       D32
   1                    0.30375   0.26596   0.21246  -0.15903  -0.12651
 RFO step:  Lambda=-3.46726268D-02 EMin=-1.78740910D-03
 Quartic linear search produced a step of  2.00000.
 Iteration  1 RMS(Cart)=  0.11686378 RMS(Int)=  0.02605317
 Iteration  2 RMS(Cart)=  0.03382213 RMS(Int)=  0.00186929
 Iteration  3 RMS(Cart)=  0.00117354 RMS(Int)=  0.00160051
 Iteration  4 RMS(Cart)=  0.00000176 RMS(Int)=  0.00160051
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00160051
 ITry= 1 IFail=0 DXMaxC= 5.93D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.74288   0.02714   0.01146   0.05599   0.06744   2.81033
    R2        2.45487   0.01414  -0.00738   0.02259   0.01521   2.47007
    R3        2.29989   0.00527   0.00934  -0.00919   0.00015   2.30004
    R4        2.89474  -0.00002  -0.00746   0.00574  -0.00172   2.89301
    R5        2.74357   0.01002  -0.00282   0.01817   0.01535   2.75891
    R6        2.01434   0.02688   0.00788   0.04278   0.05066   2.06500
    R7        2.04753   0.00018  -0.00002   0.00282   0.00280   2.05033
    R8        2.03450   0.00345   0.00159   0.00584   0.00743   2.04193
    R9        2.05149   0.00006   0.00050  -0.00189  -0.00139   2.05010
   R10        1.90529   0.00191   0.00053   0.00544   0.00597   1.91125
   R11        1.91440  -0.00020  -0.00056   0.00012  -0.00044   1.91396
   R12        3.86963  -0.00951  -0.00323  -0.04853  -0.05176   3.81787
   R13        1.82104  -0.00081   0.00074  -0.00163  -0.00089   1.82015
   R14        2.05148  -0.00109  -0.00031  -0.00043  -0.00074   2.05074
   R15        2.05035  -0.00164  -0.00034  -0.00458  -0.00493   2.04542
   R16        2.05375   0.00017  -0.00048  -0.00239  -0.00287   2.05088
   R17        2.83889   0.00971   0.00419   0.01574   0.02090   2.85978
   R18        4.01811  -0.00832   0.01602  -0.10506  -0.09034   3.92777
   R19        2.30333   0.01455   0.00140   0.01328   0.01457   2.31789
   R20        4.03434   0.00174   0.03752  -0.11236  -0.07464   3.95969
   R21        1.91561  -0.00033  -0.00031  -0.00109  -0.00140   1.91421
   R22        2.78450   0.00880   0.00726   0.02280   0.02992   2.81442
   R23        2.45293   0.00470   0.00242  -0.00582  -0.00340   2.44953
   R24        1.90557   0.00148   0.00047   0.00202   0.00249   1.90806
   R25        2.78933   0.00993  -0.00100  -0.00928  -0.00950   2.77983
   R26        3.81893  -0.00036  -0.00145   0.01078   0.00873   3.82766
   R27        2.12508  -0.00084  -0.00578  -0.02565  -0.03031   2.09477
   R28        1.82175  -0.00017  -0.00027   0.00061   0.00034   1.82209
   R29        4.31737  -0.00453   0.01015  -0.04789  -0.03774   4.27962
    A1        1.98606   0.00513   0.02154  -0.00932   0.01201   1.99807
    A2        2.14399  -0.01082  -0.02666   0.00091  -0.02600   2.11799
    A3        2.13959   0.00616   0.00518   0.01435   0.01935   2.15894
    A4        2.21594  -0.00790  -0.00116  -0.05557  -0.05817   2.15778
    A5        1.98417  -0.01860  -0.04494  -0.00676  -0.05394   1.93023
    A6        1.54357   0.00969   0.02267   0.05006   0.07601   1.61958
    A7        2.01288   0.02231   0.02553   0.03352   0.05296   2.06584
    A8        1.78464  -0.00310   0.01253   0.00126   0.01336   1.79799
    A9        1.73559   0.00117   0.01366   0.01744   0.03097   1.76656
   A10        1.89206   0.00154  -0.00295   0.02226   0.01932   1.91137
   A11        1.92720   0.00066  -0.00153   0.00378   0.00220   1.92940
   A12        1.97003  -0.00094   0.00234  -0.01598  -0.01364   1.95640
   A13        1.91036  -0.00149  -0.00069  -0.00860  -0.00934   1.90102
   A14        1.85888   0.00077   0.00286   0.00343   0.00634   1.86522
   A15        1.90349  -0.00057   0.00002  -0.00479  -0.00482   1.89867
   A16        1.81953   0.01326   0.02519   0.03205   0.05780   1.87733
   A17        1.96356   0.00367   0.00950  -0.00889  -0.00019   1.96337
   A18        2.02302  -0.02128  -0.08589   0.02662  -0.05917   1.96384
   A19        1.85192  -0.00385   0.00196  -0.01865  -0.01727   1.83464
   A20        1.93222   0.00318   0.05156  -0.05892  -0.00609   1.92613
   A21        1.86699   0.00626   0.00753   0.02079   0.02724   1.89423
   A22        1.91841   0.00128   0.00665  -0.00275   0.00390   1.92231
   A23        1.90616   0.00298   0.00116   0.00239   0.00336   1.90952
   A24        1.84668   0.00292   0.00516   0.01934   0.02484   1.87151
   A25        2.06329  -0.01454  -0.01307  -0.06246  -0.07429   1.98901
   A26        2.49314  -0.00533  -0.01133  -0.02957  -0.04215   2.45099
   A27        1.90236  -0.00366  -0.00265  -0.00571  -0.00897   1.89339
   A28        1.86119   0.00395   0.00296   0.02768   0.03032   1.89150
   A29        1.38760   0.00554   0.01246   0.02049   0.03286   1.42046
   A30        1.88012   0.00864   0.00681   0.02090   0.02684   1.90696
   A31        1.83108  -0.00172  -0.00156  -0.00353  -0.00418   1.82690
   A32        1.92117   0.00326  -0.00359   0.02881   0.02459   1.94577
   A33        2.10312  -0.00727  -0.00282  -0.02345  -0.02683   2.07628
   A34        2.13450   0.00776   0.00474   0.01486   0.01967   2.15417
   A35        2.03873  -0.00043  -0.00218   0.01100   0.00910   2.04783
   A36        1.84985  -0.00024  -0.00133   0.00421   0.00318   1.85303
   A37        1.95728   0.00130  -0.00058  -0.00130  -0.00185   1.95543
   A38        1.93579  -0.00335  -0.00659  -0.01229  -0.02045   1.91534
   A39        1.91127  -0.00060   0.00009   0.00910   0.00819   1.91945
   A40        1.96213   0.00314   0.00530   0.02189   0.02798   1.99011
   A41        1.84950  -0.00015   0.00320  -0.02070  -0.01652   1.83298
   A42        2.31834  -0.01949  -0.02627  -0.08687  -0.11250   2.20584
   A43        2.04435   0.01496   0.00769   0.05601   0.05635   2.10070
   A44        1.86999   0.00105   0.00185   0.00727   0.00646   1.87645
   A45        1.49845   0.00696   0.02126   0.06450   0.08575   1.58420
   A46        1.60503   0.01851   0.01947   0.09632   0.11418   1.71921
   A47        1.92305   0.00175   0.00117   0.01188   0.01305   1.93609
   A48        1.60523  -0.00068   0.01305  -0.04426  -0.03037   1.57486
   A49        1.72732  -0.00236  -0.01382  -0.01271  -0.02636   1.70096
   A50        1.34748   0.00272  -0.00464   0.02842   0.02229   1.36977
   A51        2.57562   0.00147  -0.04107   0.20230   0.16066   2.73627
   A52        1.69184   0.00068  -0.00046   0.01025   0.00946   1.70130
   A53        2.95271   0.00204   0.00841  -0.01584  -0.00808   2.94463
   A54        2.91614  -0.00019   0.02194  -0.00336   0.01852   2.93466
    D1       -0.22909  -0.00133  -0.02102  -0.03272  -0.05015  -0.27924
    D2       -2.95491   0.00562   0.03543   0.03916   0.07063  -2.88428
    D3        1.58943   0.00094   0.01199  -0.00162   0.01031   1.59974
    D4        3.08460  -0.00502  -0.02238  -0.07148  -0.08998   2.99462
    D5        0.35878   0.00192   0.03407   0.00040   0.03079   0.38957
    D6       -1.38006  -0.00276   0.01063  -0.04038  -0.02952  -1.40959
    D7       -2.93688  -0.00144   0.00105  -0.03632  -0.03572  -2.97260
    D8        0.03311   0.00036  -0.00118   0.00084   0.00010   0.03321
    D9       -2.75483   0.00659  -0.02246   0.38720   0.36518  -2.38964
   D10        1.43572   0.00707  -0.01887   0.38164   0.36319   1.79891
   D11       -0.69995   0.00799  -0.01944   0.39639   0.37734  -0.32261
   D12       -0.03483  -0.00886  -0.09302   0.30573   0.21183   0.17700
   D13       -2.12747  -0.00839  -0.08943   0.30017   0.20983  -1.91763
   D14        2.02005  -0.00746  -0.08999   0.31492   0.22399   2.24404
   D15        1.82865  -0.00098  -0.06114   0.33916   0.27854   2.10718
   D16       -0.26399  -0.00051  -0.05755   0.33360   0.27654   0.01255
   D17       -2.39966   0.00042  -0.05812   0.34836   0.29070  -2.10897
   D18       -2.66967  -0.00341  -0.00935  -0.06073  -0.07022  -2.73989
   D19        1.61470  -0.00816  -0.03016  -0.05289  -0.08352   1.53119
   D20       -0.54146  -0.00252   0.02353  -0.09577  -0.07343  -0.61489
   D21        0.83702   0.00891   0.04410   0.02355   0.06954   0.90655
   D22       -1.16179   0.00416   0.02329   0.03140   0.05624  -1.10555
   D23        2.96523   0.00980   0.07698  -0.01149   0.06632   3.03155
   D24       -1.05606   0.00440   0.01405   0.00125   0.01493  -1.04112
   D25       -3.05486  -0.00035  -0.00676   0.00909   0.00163  -3.05323
   D26        1.07216   0.00529   0.04693  -0.03379   0.01172   1.08388
   D27       -1.23629  -0.00246  -0.01507   0.04416   0.02898  -1.20731
   D28        2.43993  -0.00299   0.02864  -0.15098  -0.12214   2.31779
   D29        0.83087   0.00256  -0.00089   0.05999   0.05886   0.88973
   D30       -1.77609   0.00204   0.04283  -0.13515  -0.09226  -1.86835
   D31        2.84114   0.00315   0.03131   0.01918   0.05038   2.89152
   D32        0.23418   0.00262   0.07502  -0.17596  -0.10074   0.13344
   D33       -1.89366   0.00559   0.04323   0.01707   0.05957  -1.83408
   D34        0.86260  -0.00567  -0.01993  -0.06266  -0.08103   0.78156
   D35        2.23615   0.00861   0.04850   0.03507   0.08262   2.31878
   D36       -1.29078  -0.00264  -0.01465  -0.04467  -0.05798  -1.34876
   D37        0.19615   0.00656   0.04671   0.01720   0.06261   0.25876
   D38        2.95241  -0.00470  -0.01644  -0.06254  -0.07800   2.87441
   D39        0.17247  -0.00721  -0.00590  -0.07720  -0.08224   0.09022
   D40       -2.83974  -0.00775  -0.00326  -0.10071  -0.10245  -2.94219
   D41        2.43324   0.00277   0.02249   0.05070   0.07326   2.50650
   D42       -0.48290   0.00296   0.00055   0.05406   0.05474  -0.42816
   D43       -1.92680  -0.00211  -0.00882   0.07545   0.06639  -1.86040
   D44       -3.11651  -0.00113  -0.04879   0.00384  -0.03933   3.12734
   D45        0.38272   0.00649   0.00830   0.06741   0.07455   0.45727
   D46       -1.20164  -0.01499  -0.01851  -0.05294  -0.07187  -1.27351
   D47       -0.09743   0.00001  -0.05079   0.02656  -0.01937  -0.11680
   D48       -2.88138   0.00763   0.00630   0.09014   0.09451  -2.78688
   D49        1.81744  -0.01385  -0.02051  -0.03022  -0.05191   1.76553
   D50        0.12935  -0.00179  -0.00177  -0.02705  -0.02896   0.10038
   D51       -2.88735  -0.00180   0.00084  -0.04731  -0.04633  -2.93368
   D52       -1.48256   0.00702   0.03525   0.06008   0.10014  -1.38243
   D53        1.36640  -0.00688  -0.01870  -0.02408  -0.04488   1.32152
   D54        2.87203   0.00610   0.00952   0.07309   0.08171   2.95375
   D55        0.56584   0.00713   0.03331   0.07034   0.10824   0.67408
   D56       -2.86837  -0.00677  -0.02065  -0.01382  -0.03678  -2.90515
   D57       -1.36275   0.00621   0.00758   0.08335   0.08981  -1.27293
   D58        2.68614   0.01047   0.04158   0.08933   0.13640   2.82255
   D59       -0.74807  -0.00343  -0.01237   0.00516  -0.00861  -0.75668
   D60        0.75756   0.00955   0.01585   0.10234   0.11798   0.87554
   D61       -1.47356   0.00046   0.00734  -0.00403   0.00393  -1.46963
   D62        1.10252   0.00146  -0.03439   0.19901   0.16459   1.26711
   D63        2.74199   0.00096   0.00998  -0.01546  -0.00436   2.73763
   D64       -0.96511   0.00196  -0.03175   0.18758   0.15630  -0.80881
   D65        0.65473   0.00002   0.00486  -0.02570  -0.01947   0.63526
   D66       -3.05237   0.00102  -0.03687   0.17733   0.14119  -2.91119
         Item               Value     Threshold  Converged?
 Maximum Force            0.027143     0.000450     NO 
 RMS     Force            0.007385     0.000300     NO 
 Maximum Displacement     0.593049     0.001800     NO 
 RMS     Displacement     0.139863     0.001200     NO 
 Predicted change in Energy=-2.961720D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 19:03:57 2021, MaxMem=  4294967296 cpu:        75.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.861204   -1.065339    0.797161
      2          6           0        2.172627   -0.952860   -0.652670
      3          6           0        3.383098   -1.617096   -1.313921
      4          1           0        3.846955   -0.920092   -2.004010
      5          1           0        3.080776   -2.500214   -1.858232
      6          1           0        4.141781   -1.895463   -0.590145
      7          7           0        1.710639    0.328044   -1.179282
      8          1           0        1.346341   -1.609530   -0.935761
      9          1           0        1.584629    0.220268   -2.176990
     10          1           0        2.402453    1.060815   -1.078052
     11          8           0        2.494984   -2.027662    1.414238
     12          1           0        2.139904   -2.142606    2.302172
     13          8           0        0.978699   -0.401312    1.308686
     14          1           0       -4.121189   -0.153051    1.795134
     15          6           0       -3.260504   -0.813449    1.767476
     16          8           0       -1.051803   -0.603489   -1.268078
     17          1           0       -2.449052    1.552749    0.120135
     18          1           0       -2.802618   -0.848759    2.747610
     19          1           0       -3.624571   -1.805895    1.521846
     20          6           0       -1.935705   -1.057975   -0.549293
     21          1           0       -1.743059    1.420005    1.569007
     22          7           0       -1.787202    1.000148    0.651797
     23          6           0       -2.205171   -0.405911    0.762310
     24          1           0       -2.206770   -2.592053   -1.586599
     25          8           0       -2.578225   -2.152438   -0.812997
     26          1           0       -1.266927   -0.823507    1.179549
     27         29           0       -0.008839    0.944666   -0.316207
     28         17           0        0.621586    3.079059    0.102966
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.487160   0.000000
     3  C    2.660313   1.530916   0.000000
     4  H    3.436693   2.151876   1.084989   0.000000
     5  H    3.255355   2.161578   1.080542   1.762121   0.000000
     6  H    2.795488   2.184028   1.084868   1.742781   1.760540
     7  N    2.422914   1.459955   2.568816   2.608038   3.215166
     8  H    1.887922   1.092750   2.071580   2.805272   2.156974
     9  H    3.251900   2.011348   2.712063   2.539382   3.121071
    10  H    2.886157   2.070908   2.861557   2.620682   3.708064
    11  O    1.307106   2.351855   2.898303   3.839135   3.357904
    12  H    1.871694   3.185539   3.859770   4.790801   4.280431
    13  O    1.217130   2.361480   3.759965   4.412480   4.342061
    14  H    6.133290   6.800261   8.253725   8.860765   8.409789
    15  C    5.218894   5.949408   7.367381   8.046829   7.496850
    16  O    3.600574   3.301172   4.549489   4.963836   4.585200
    17  H    5.088326   5.313682   6.791054   7.089897   7.135786
    18  H    5.059882   6.027089   7.439722   8.173115   7.652151
    19  H    5.582770   6.250095   7.562053   8.309032   7.541133
    20  C    4.028587   4.110976   5.402493   5.964425   5.381306
    21  H    4.445604   5.089100   6.619120   7.034967   7.098132
    22  N    4.195025   4.603924   6.119315   6.518002   6.499999
    23  C    4.119645   4.633189   6.083294   6.674215   6.260558
    24  H    4.955964   4.768468   5.680803   6.294225   5.295315
    25  O    4.845919   4.902579   6.006238   6.649822   5.765220
    26  H    3.160681   3.899268   5.335720   6.024630   5.562552
    27  Cu   2.962562   2.910774   4.366154   4.603602   4.877578
    28  Cl   4.381164   4.385554   5.629156   5.552978   6.404858
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.346866   0.000000
     8  H    2.831200   1.986506   0.000000
     9  H    3.678779   1.011392   2.223868   0.000000
    10  H    3.464519   1.012822   2.875128   1.607178   0.000000
    11  O    2.597492   3.590389   2.648907   4.333457   3.969730
    12  H    3.526201   4.290560   3.376111   5.094546   4.664414
    13  O    3.980343   2.694009   2.575363   3.592137   3.140289
    14  H    8.775091   6.564207   6.282754   6.962291   7.230946
    15  C    7.843657   5.890556   5.400394   6.332669   6.609008
    16  O    5.394637   2.916629   2.621764   2.907830   3.838998
    17  H    7.472198   4.526745   5.051725   4.829376   5.021430
    18  H    7.775659   6.097117   5.599987   6.681500   6.736092
    19  H    8.048897   6.349351   5.548726   6.702424   7.162578
    20  C    6.135054   3.951425   3.350432   4.083632   4.856797
    21  H    7.091234   4.546812   4.999634   5.152220   4.931654
    22  N    6.714150   4.004930   4.376054   4.469843   4.533130
    23  C    6.658205   4.431934   4.116477   4.836752   5.173821
    24  H    6.463919   4.902955   3.743466   4.757354   5.903135
    25  O    6.728609   4.968029   3.963841   4.981924   5.933162
    26  H    5.790943   3.969390   3.452758   4.526278   4.702317
    27  Cu   5.036767   2.020329   2.957072   2.554683   2.531448
    28  Cl   6.133355   3.224637   4.856654   3.781314   2.939319
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.963183   0.000000
    13  O    2.226045   2.316790   0.000000
    14  H    6.887161   6.589135   5.129046   0.000000
    15  C    5.892770   5.587215   4.283829   1.085204   0.000000
    16  O    4.669345   5.030165   3.286872   4.359735   3.759924
    17  H    6.239995   6.282949   4.120739   2.917433   2.995176
    18  H    5.588585   5.128448   4.070512   1.769138   1.082391
    19  H    6.124518   5.826788   4.817508   1.747344   1.085278
    20  C    4.942342   5.090959   3.518102   3.330400   2.679982
    21  H    5.465471   5.320445   3.285260   2.860269   2.707461
    22  N    5.299628   5.293656   3.169511   2.843340   2.589303
    23  C    5.014633   4.926151   3.230414   2.191298   1.513332
    24  H    5.606251   5.849625   4.830034   4.588011   3.940000
    25  O    5.541985   5.653771   4.496631   3.630514   2.986174
    26  H    3.956898   3.821884   2.288615   2.995875   2.078488
    27  Cu   4.254210   4.583040   2.329628   4.751227   4.243351
    28  Cl   5.595324   5.865798   3.700578   5.983634   5.743939
                   16         17         18         19         20
    16  O    0.000000
    17  H    2.920411   0.000000
    18  H    4.387626   3.577132   0.000000
    19  H    3.981029   3.824543   1.759038   0.000000
    20  C    1.226577   2.743636   3.415389   2.775116   0.000000
    21  H    3.552663   1.617182   2.767501   3.734802   3.265684
    22  N    2.607371   1.012956   2.973543   3.465081   2.387581
    23  C    2.343453   2.075624   2.120017   2.133435   1.489330
    24  H    2.321592   4.488989   4.709509   3.505800   1.871597
    25  O    2.221780   3.823065   3.798402   2.581942   1.296233
    26  H    2.466894   2.857687   2.194949   2.576963   1.868458
    27  Cu   2.095380   2.552410   4.517582   4.900770   2.788855
    28  Cl   4.270966   3.429102   5.843550   6.626149   4.907161
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.009704   0.000000
    23  C    2.048970   1.471024   0.000000
    24  H    5.125377   4.253277   3.208830   0.000000
    25  O    4.374219   3.565128   2.381411   0.964210   0.000000
    26  H    2.326312   1.968483   1.108503   3.415060   2.730532
    27  Cu   2.605282   2.025508   2.794840   4.353525   4.054701
    28  Cl   3.239334   3.228831   4.535450   6.558639   6.200511
                   26         27         28
    26  H    0.000000
    27  Cu   2.635623   0.000000
    28  Cl   4.467162   2.264680   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.82D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.690860   -1.021755    1.057294
      2          6           0        2.220143   -0.873597   -0.324573
      3          6           0        3.543086   -1.483146   -0.795715
      4          1           0        4.082313   -0.758473   -1.396783
      5          1           0        3.362840   -2.367009   -1.390585
      6          1           0        4.189534   -1.746760    0.034676
      7          7           0        1.798032    0.398929   -0.902473
      8          1           0        1.473451   -1.554209   -0.740893
      9          1           0        1.833328    0.303791   -1.908761
     10          1           0        2.437493    1.153921   -0.685943
     11          8           0        2.256428   -1.971403    1.755025
     12          1           0        1.771785   -2.113987    2.575094
     13          8           0        0.714994   -0.398240    1.431887
     14          1           0       -4.404038   -0.339182    1.117019
     15          6           0       -3.525317   -0.968099    1.216925
     16          8           0       -0.879682   -0.628255   -1.433009
     17          1           0       -2.556564    1.453123   -0.256262
     18          1           0       -3.224907   -1.003876    2.256177
     19          1           0       -3.808974   -1.968488    0.906139
     20          6           0       -1.847122   -1.125972   -0.866592
     21          1           0       -2.080701    1.320783    1.283646
     22          7           0       -1.965399    0.915332    0.366141
     23          6           0       -2.342230   -0.506334    0.393971
     24          1           0       -1.895103   -2.650773   -1.950821
     25          8           0       -2.398964   -2.237857   -1.239959
     26          1           0       -1.465491   -0.897479    0.948149
     27         29           0       -0.057008    0.939422   -0.312200
     28         17           0        0.419477    3.087353    0.224580
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5591243      0.4346604      0.3183258
 Leave Link  202 at Mon Jul 26 19:03:57 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1582.6561004214 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2159
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.20D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     140
 GePol: Fraction of low-weight points (<1% of avg)   =       6.48%
 GePol: Cavity surface area                          =    293.423 Ang**2
 GePol: Cavity volume                                =    303.830 Ang**3
 Leave Link  301 at Mon Jul 26 19:03:57 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.85D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  8.47D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   385   385   385   385   385 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 19:03:59 2021, MaxMem=  4294967296 cpu:        17.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 19:03:59 2021, MaxMem=  4294967296 cpu:         3.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30269.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998033    0.032599   -0.000201    0.053551 Ang=   7.19 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7533 S= 0.5017
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.02414361626    
 Leave Link  401 at Mon Jul 26 19:04:07 2021, MaxMem=  4294967296 cpu:       103.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13983843.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.00D-15 for   2154.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.23D-15 for   1493    492.
 Iteration    1 A^-1*A deviation from unit magnitude is 9.55D-15 for    509.
 Iteration    1 A^-1*A deviation from orthogonality  is 8.99D-12 for   1902   1887.
 E= -2747.49094068498    
 DIIS: error= 4.18D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.49094068498     IErMin= 1 ErrMin= 4.18D-02
 ErrMax= 4.18D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D+00 BMatP= 1.88D+00
 IDIUse=3 WtCom= 5.82D-01 WtEn= 4.18D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=6.95D-02 MaxDP=1.04D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.38D-02    CP:  1.35D+00
 E= -2745.54568317729     Delta-E=        1.945257507692 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.99D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.49094068498     IErMin= 1 ErrMin= 4.18D-02
 ErrMax= 6.99D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.67D+01 BMatP= 1.88D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.899D+00 0.101D+00
 Coeff:      0.899D+00 0.101D+00
 Gap=    -0.023 Goal=   None    Shift=    0.000
 Gap=     0.459 Goal=   None    Shift=    0.000
 RMSDP=1.21D-01 MaxDP=1.54D+01 DE= 1.95D+00 OVMax= 4.09D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.55D-02    CP:  1.20D+00 -1.03D-01
 E= -2747.49070166184     Delta-E=       -1.945018484557 Rises=F Damp=F
 DIIS: error= 1.67D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 1 EnMin= -2747.49094068498     IErMin= 3 ErrMin= 1.67D-02
 ErrMax= 1.67D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.67D-01 BMatP= 1.88D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.674D-01 0.140D+00 0.792D+00
 Coeff:      0.674D-01 0.140D+00 0.792D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.284 Goal=   None    Shift=    0.000
 RMSDP=2.13D-02 MaxDP=2.99D+00 DE=-1.95D+00 OVMax= 4.70D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  7.87D-03    CP:  1.02D+00  4.69D-02  6.27D-01
 E= -2747.55621686005     Delta-E=       -0.065515198209 Rises=F Damp=F
 DIIS: error= 2.20D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.55621686005     IErMin= 4 ErrMin= 2.20D-03
 ErrMax= 2.20D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.55D-02 BMatP= 6.67D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.757D-03 0.161D-01 0.143D+00 0.840D+00
 Coeff:      0.757D-03 0.161D-01 0.143D+00 0.840D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=2.20D-03 MaxDP=1.91D-01 DE=-6.55D-02 OVMax= 1.83D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.77D-03    CP:  1.01D+00  4.48D-02  5.99D-01  1.00D+00
 E= -2747.55809156867     Delta-E=       -0.001874708613 Rises=F Damp=F
 DIIS: error= 1.29D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.55809156867     IErMin= 5 ErrMin= 1.29D-03
 ErrMax= 1.29D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.48D-03 BMatP= 1.55D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.810D-03-0.211D-02 0.374D-01 0.409D+00 0.557D+00
 Coeff:     -0.810D-03-0.211D-02 0.374D-01 0.409D+00 0.557D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=9.51D-04 MaxDP=9.92D-02 DE=-1.87D-03 OVMax= 9.20D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.12D-04    CP:  1.01D+00  4.45D-02  6.20D-01  1.02D+00  8.56D-01
 E= -2747.55943463919     Delta-E=       -0.001343070528 Rises=F Damp=F
 DIIS: error= 6.43D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.55943463919     IErMin= 6 ErrMin= 6.43D-04
 ErrMax= 6.43D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.04D-03 BMatP= 7.48D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.643D-03-0.232D-02 0.217D-01 0.640D-01 0.202D+00 0.715D+00
 Coeff:     -0.643D-03-0.232D-02 0.217D-01 0.640D-01 0.202D+00 0.715D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.23D-03 MaxDP=1.89D-01 DE=-1.34D-03 OVMax= 3.92D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.86D-04    CP:  1.03D+00  3.69D-02  6.41D-01  9.85D-01  8.41D-01
                    CP:  1.22D+00
 E= -2747.55963921349     Delta-E=       -0.000204574299 Rises=F Damp=F
 DIIS: error= 2.94D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.55963921349     IErMin= 7 ErrMin= 2.94D-04
 ErrMax= 2.94D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.78D-04 BMatP= 1.04D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.516D-04-0.438D-03 0.794D-02-0.694D-01-0.684D-01 0.163D+00
 Coeff-Com:  0.967D+00
 Coeff:     -0.516D-04-0.438D-03 0.794D-02-0.694D-01-0.684D-01 0.163D+00
 Coeff:      0.967D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=6.99D-04 MaxDP=1.18D-01 DE=-2.05D-04 OVMax= 4.14D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.37D-04    CP:  1.03D+00  3.21D-02  6.54D-01  9.55D-01  8.31D-01
                    CP:  1.41D+00  1.49D+00
 E= -2747.55970099889     Delta-E=       -0.000061785392 Rises=F Damp=F
 DIIS: error= 1.48D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.55970099889     IErMin= 8 ErrMin= 1.48D-04
 ErrMax= 1.48D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.29D-05 BMatP= 1.78D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.570D-04 0.952D-04-0.199D-02-0.129D-01-0.340D-01-0.113D+00
 Coeff-Com:  0.145D+00 0.102D+01
 Coeff:      0.570D-04 0.952D-04-0.199D-02-0.129D-01-0.340D-01-0.113D+00
 Coeff:      0.145D+00 0.102D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.67D-04 MaxDP=2.81D-02 DE=-6.18D-05 OVMax= 2.68D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  7.33D-05    CP:  1.03D+00  3.16D-02  6.56D-01  9.49D-01  8.35D-01
                    CP:  1.51D+00  1.71D+00  1.59D+00
 E= -2747.55971504958     Delta-E=       -0.000014050697 Rises=F Damp=F
 DIIS: error= 1.07D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.55971504958     IErMin= 9 ErrMin= 1.07D-04
 ErrMax= 1.07D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.73D-06 BMatP= 1.29D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.408D-04 0.114D-03-0.100D-02 0.249D-02-0.447D-02-0.651D-01
 Coeff-Com: -0.706D-01 0.390D+00 0.749D+00
 Coeff:      0.408D-04 0.114D-03-0.100D-02 0.249D-02-0.447D-02-0.651D-01
 Coeff:     -0.706D-01 0.390D+00 0.749D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=7.63D-05 MaxDP=1.23D-02 DE=-1.41D-05 OVMax= 1.03D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.93D-05    CP:  1.03D+00  3.14D-02  6.58D-01  9.45D-01  8.33D-01
                    CP:  1.52D+00  1.78D+00  1.85D+00  1.32D+00
 E= -2747.55971964064     Delta-E=       -0.000004591057 Rises=F Damp=F
 DIIS: error= 9.63D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.55971964064     IErMin=10 ErrMin= 9.63D-05
 ErrMax= 9.63D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.30D-06 BMatP= 5.73D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.141D-04-0.338D-04 0.102D-02 0.343D-02 0.107D-01 0.310D-01
 Coeff-Com: -0.624D-01-0.308D+00 0.544D-01 0.127D+01
 Coeff:     -0.141D-04-0.338D-04 0.102D-02 0.343D-02 0.107D-01 0.310D-01
 Coeff:     -0.624D-01-0.308D+00 0.544D-01 0.127D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=7.21D-05 MaxDP=1.18D-02 DE=-4.59D-06 OVMax= 1.62D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.29D-05    CP:  1.03D+00  3.14D-02  6.59D-01  9.42D-01  8.33D-01
                    CP:  1.54D+00  1.83D+00  2.10D+00  1.71D+00  1.59D+00
 E= -2747.55972452198     Delta-E=       -0.000004881335 Rises=F Damp=F
 DIIS: error= 8.15D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.55972452198     IErMin=11 ErrMin= 8.15D-05
 ErrMax= 8.15D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.27D-06 BMatP= 2.30D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.184D-04-0.567D-04 0.277D-03-0.106D-02 0.152D-02 0.286D-01
 Coeff-Com:  0.329D-01-0.155D+00-0.313D+00-0.507D-01 0.146D+01
 Coeff:     -0.184D-04-0.567D-04 0.277D-03-0.106D-02 0.152D-02 0.286D-01
 Coeff:      0.329D-01-0.155D+00-0.313D+00-0.507D-01 0.146D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.94D-05 MaxDP=4.33D-03 DE=-4.88D-06 OVMax= 1.84D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.23D-05    CP:  1.03D+00  3.15D-02  6.60D-01  9.42D-01  8.32D-01
                    CP:  1.54D+00  1.83D+00  2.16D+00  1.84D+00  2.14D+00
                    CP:  1.83D+00
 E= -2747.55972865790     Delta-E=       -0.000004135920 Rises=F Damp=F
 DIIS: error= 6.21D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.55972865790     IErMin=12 ErrMin= 6.21D-05
 ErrMax= 6.21D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.14D-07 BMatP= 1.27D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.917D-06 0.214D-04-0.142D-02-0.387D-02-0.116D-01-0.253D-01
 Coeff-Com:  0.872D-01 0.298D+00-0.139D+00-0.145D+01 0.401D+00 0.184D+01
 Coeff:      0.917D-06 0.214D-04-0.142D-02-0.387D-02-0.116D-01-0.253D-01
 Coeff:      0.872D-01 0.298D+00-0.139D+00-0.145D+01 0.401D+00 0.184D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=5.29D-05 MaxDP=6.05D-03 DE=-4.14D-06 OVMax= 3.14D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.09D-05    CP:  1.03D+00  3.17D-02  6.60D-01  9.44D-01  8.32D-01
                    CP:  1.54D+00  1.81D+00  2.07D+00  1.70D+00  2.77D+00
                    CP:  3.00D+00  3.00D+00
 E= -2747.55973292342     Delta-E=       -0.000004265526 Rises=F Damp=F
 DIIS: error= 2.65D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.55973292342     IErMin=13 ErrMin= 2.65D-05
 ErrMax= 2.65D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.40D-07 BMatP= 8.14D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.592D-05 0.277D-04-0.777D-03-0.127D-02-0.471D-02-0.193D-01
 Coeff-Com:  0.225D-01 0.155D+00 0.622D-01-0.513D+00-0.413D+00 0.718D+00
 Coeff-Com:  0.994D+00
 Coeff:      0.592D-05 0.277D-04-0.777D-03-0.127D-02-0.471D-02-0.193D-01
 Coeff:      0.225D-01 0.155D+00 0.622D-01-0.513D+00-0.413D+00 0.718D+00
 Coeff:      0.994D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.34D-05 MaxDP=4.61D-03 DE=-4.27D-06 OVMax= 1.46D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.55D-05    CP:  1.03D+00  3.18D-02  6.60D-01  9.45D-01  8.33D-01
                    CP:  1.54D+00  1.81D+00  1.97D+00  1.53D+00  2.85D+00
                    CP:  3.00D+00  3.00D+00  1.94D+00
 E= -2747.55973372747     Delta-E=       -0.000000804048 Rises=F Damp=F
 DIIS: error= 1.20D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.55973372747     IErMin=14 ErrMin= 1.20D-05
 ErrMax= 1.20D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.59D-08 BMatP= 2.40D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.390D-05 0.748D-05-0.263D-05 0.471D-03 0.118D-02-0.229D-02
 Coeff-Com: -0.150D-01-0.148D-01 0.744D-01 0.187D+00-0.337D+00-0.197D+00
 Coeff-Com:  0.501D+00 0.802D+00
 Coeff:      0.390D-05 0.748D-05-0.263D-05 0.471D-03 0.118D-02-0.229D-02
 Coeff:     -0.150D-01-0.148D-01 0.744D-01 0.187D+00-0.337D+00-0.197D+00
 Coeff:      0.501D+00 0.802D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.51D-05 MaxDP=1.95D-03 DE=-8.04D-07 OVMax= 5.05D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.47D-06    CP:  1.03D+00  3.18D-02  6.60D-01  9.46D-01  8.33D-01
                    CP:  1.55D+00  1.80D+00  1.92D+00  1.44D+00  2.82D+00
                    CP:  3.00D+00  3.00D+00  2.41D+00  1.40D+00
 E= -2747.55973384080     Delta-E=       -0.000000113334 Rises=F Damp=F
 DIIS: error= 6.40D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.55973384080     IErMin=15 ErrMin= 6.40D-06
 ErrMax= 6.40D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.31D-08 BMatP= 7.59D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.386D-07-0.359D-05 0.215D-03 0.374D-03 0.140D-02 0.427D-02
 Coeff-Com: -0.907D-02-0.421D-01 0.159D-02 0.173D+00 0.158D-01-0.224D+00
 Coeff-Com: -0.116D+00 0.204D+00 0.990D+00
 Coeff:     -0.386D-07-0.359D-05 0.215D-03 0.374D-03 0.140D-02 0.427D-02
 Coeff:     -0.907D-02-0.421D-01 0.159D-02 0.173D+00 0.158D-01-0.224D+00
 Coeff:     -0.116D+00 0.204D+00 0.990D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=6.12D-06 MaxDP=8.85D-04 DE=-1.13D-07 OVMax= 1.53D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.09D-06    CP:  1.03D+00  3.18D-02  6.60D-01  9.46D-01  8.34D-01
                    CP:  1.55D+00  1.79D+00  1.90D+00  1.40D+00  2.79D+00
                    CP:  3.00D+00  3.00D+00  2.57D+00  1.55D+00  1.48D+00
 E= -2747.55973386040     Delta-E=       -0.000000019593 Rises=F Damp=F
 DIIS: error= 4.43D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.55973386040     IErMin=16 ErrMin= 4.43D-06
 ErrMax= 4.43D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.75D-09 BMatP= 1.31D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.441D-06-0.141D-05 0.232D-04-0.654D-04-0.151D-03 0.365D-03
 Coeff-Com:  0.149D-02 0.144D-02-0.107D-01-0.206D-01 0.490D-01 0.200D-01
 Coeff-Com: -0.759D-01-0.112D+00 0.287D-01 0.112D+01
 Coeff:     -0.441D-06-0.141D-05 0.232D-04-0.654D-04-0.151D-03 0.365D-03
 Coeff:      0.149D-02 0.144D-02-0.107D-01-0.206D-01 0.490D-01 0.200D-01
 Coeff:     -0.759D-01-0.112D+00 0.287D-01 0.112D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.51D-06 MaxDP=3.28D-04 DE=-1.96D-08 OVMax= 6.74D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.08D-07    CP:  1.03D+00  3.18D-02  6.61D-01  9.46D-01  8.34D-01
                    CP:  1.55D+00  1.79D+00  1.90D+00  1.39D+00  2.80D+00
                    CP:  3.00D+00  3.00D+00  2.60D+00  1.56D+00  1.57D+00
                    CP:  1.21D+00
 E= -2747.55973386894     Delta-E=       -0.000000008546 Rises=F Damp=F
 DIIS: error= 3.68D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.55973386894     IErMin=17 ErrMin= 3.68D-06
 ErrMax= 3.68D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.99D-09 BMatP= 4.75D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.211D-06 0.124D-05-0.877D-04-0.140D-03-0.553D-03-0.160D-02
 Coeff-Com:  0.398D-02 0.172D-01-0.968D-03-0.722D-01-0.485D-02 0.929D-01
 Coeff-Com:  0.448D-01-0.880D-01-0.415D+00 0.282D-01 0.140D+01
 Coeff:     -0.211D-06 0.124D-05-0.877D-04-0.140D-03-0.553D-03-0.160D-02
 Coeff:      0.398D-02 0.172D-01-0.968D-03-0.722D-01-0.485D-02 0.929D-01
 Coeff:      0.448D-01-0.880D-01-0.415D+00 0.282D-01 0.140D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=8.68D-07 MaxDP=1.11D-04 DE=-8.55D-09 OVMax= 7.53D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.84D-07    CP:  1.03D+00  3.18D-02  6.61D-01  9.46D-01  8.34D-01
                    CP:  1.55D+00  1.79D+00  1.90D+00  1.40D+00  2.80D+00
                    CP:  3.00D+00  3.00D+00  2.60D+00  1.56D+00  1.56D+00
                    CP:  1.32D+00  1.78D+00
 E= -2747.55973387768     Delta-E=       -0.000000008738 Rises=F Damp=F
 DIIS: error= 2.84D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.55973387768     IErMin=18 ErrMin= 2.84D-06
 ErrMax= 2.84D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.94D-09 BMatP= 2.99D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.328D-06 0.116D-05-0.544D-04 0.346D-04-0.133D-04-0.813D-03
 Coeff-Com: -0.251D-03 0.364D-02 0.889D-02-0.304D-02-0.406D-01 0.882D-02
 Coeff-Com:  0.700D-01 0.690D-01-0.121D+00-0.932D+00 0.400D+00 0.154D+01
 Coeff:      0.328D-06 0.116D-05-0.544D-04 0.346D-04-0.133D-04-0.813D-03
 Coeff:     -0.251D-03 0.364D-02 0.889D-02-0.304D-02-0.406D-01 0.882D-02
 Coeff:      0.700D-01 0.690D-01-0.121D+00-0.932D+00 0.400D+00 0.154D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=8.52D-07 MaxDP=7.48D-05 DE=-8.74D-09 OVMax= 1.01D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.45D-07    CP:  1.03D+00  3.18D-02  6.61D-01  9.46D-01  8.34D-01
                    CP:  1.55D+00  1.79D+00  1.90D+00  1.40D+00  2.81D+00
                    CP:  3.00D+00  3.00D+00  2.60D+00  1.56D+00  1.53D+00
                    CP:  1.35D+00  2.75D+00  2.34D+00
 E= -2747.55973388637     Delta-E=       -0.000000008690 Rises=F Damp=F
 DIIS: error= 1.83D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.55973388637     IErMin=19 ErrMin= 1.83D-06
 ErrMax= 1.83D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.58D-10 BMatP= 1.94D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.197D-06-0.510D-06 0.709D-04 0.783D-04 0.392D-03 0.119D-02
 Coeff-Com: -0.302D-02-0.132D-01 0.252D-03 0.536D-01 0.407D-02-0.670D-01
 Coeff-Com: -0.349D-01 0.661D-01 0.312D+00-0.289D-01-0.103D+01-0.945D-02
 Coeff-Com:  0.175D+01
 Coeff:      0.197D-06-0.510D-06 0.709D-04 0.783D-04 0.392D-03 0.119D-02
 Coeff:     -0.302D-02-0.132D-01 0.252D-03 0.536D-01 0.407D-02-0.670D-01
 Coeff:     -0.349D-01 0.661D-01 0.312D+00-0.289D-01-0.103D+01-0.945D-02
 Coeff:      0.175D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.98D-06 MaxDP=3.22D-04 DE=-8.69D-09 OVMax= 1.04D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  5.56D-07    CP:  1.03D+00  3.18D-02  6.61D-01  9.46D-01  8.34D-01
                    CP:  1.55D+00  1.80D+00  1.90D+00  1.40D+00  2.81D+00
                    CP:  3.00D+00  3.00D+00  2.61D+00  1.55D+00  1.46D+00
                    CP:  1.35D+00  3.00D+00  3.00D+00  2.21D+00
 E= -2747.55973389149     Delta-E=       -0.000000005116 Rises=F Damp=F
 DIIS: error= 7.43D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.55973389149     IErMin=20 ErrMin= 7.43D-07
 ErrMax= 7.43D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.20D-10 BMatP= 8.58D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.427D-07-0.565D-06 0.277D-04-0.902D-05 0.313D-04 0.422D-03
 Coeff-Com: -0.954D-04-0.234D-02-0.324D-02 0.559D-02 0.152D-01-0.882D-02
 Coeff-Com: -0.285D-01-0.226D-01 0.642D-01 0.378D+00-0.250D+00-0.617D+00
 Coeff-Com:  0.181D+00 0.129D+01
 Coeff:     -0.427D-07-0.565D-06 0.277D-04-0.902D-05 0.313D-04 0.422D-03
 Coeff:     -0.954D-04-0.234D-02-0.324D-02 0.559D-02 0.152D-01-0.882D-02
 Coeff:     -0.285D-01-0.226D-01 0.642D-01 0.378D+00-0.250D+00-0.617D+00
 Coeff:      0.181D+00 0.129D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=5.88D-07 MaxDP=6.20D-05 DE=-5.12D-09 OVMax= 4.88D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.55973389236     Delta-E=       -0.000000000876 Rises=F Damp=F
 DIIS: error= 2.43D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.55973389236     IErMin=20 ErrMin= 2.43D-07
 ErrMax= 2.43D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.72D-11 BMatP= 2.20D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.668D-07-0.128D-04-0.173D-04-0.856D-04-0.220D-03 0.756D-03
 Coeff-Com:  0.294D-02-0.649D-03-0.123D-01 0.160D-02 0.151D-01 0.364D-02
 Coeff-Com: -0.212D-01-0.700D-01 0.858D-01 0.222D+00-0.118D+00-0.429D+00
 Coeff-Com:  0.229D+00 0.109D+01
 Coeff:     -0.668D-07-0.128D-04-0.173D-04-0.856D-04-0.220D-03 0.756D-03
 Coeff:      0.294D-02-0.649D-03-0.123D-01 0.160D-02 0.151D-01 0.364D-02
 Coeff:     -0.212D-01-0.700D-01 0.858D-01 0.222D+00-0.118D+00-0.429D+00
 Coeff:      0.229D+00 0.109D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.77D-07 MaxDP=3.81D-05 DE=-8.76D-10 OVMax= 1.52D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.75D-07    CP:  1.00D+00
 E= -2747.55973389238     Delta-E=       -0.000000000021 Rises=F Damp=F
 DIIS: error= 6.53D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.55973389238     IErMin=20 ErrMin= 6.53D-08
 ErrMax= 6.53D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.17D-12 BMatP= 4.72D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.206D-07 0.654D-05 0.220D-04 0.369D-04-0.106D-03-0.534D-03
 Coeff-Com:  0.289D-03 0.206D-02-0.136D-02-0.215D-02 0.166D-02 0.582D-02
 Coeff-Com:  0.319D-02-0.587D-01 0.170D-01 0.961D-01-0.967D-02-0.232D+00
 Coeff-Com:  0.239D-01 0.115D+01
 Coeff:     -0.206D-07 0.654D-05 0.220D-04 0.369D-04-0.106D-03-0.534D-03
 Coeff:      0.289D-03 0.206D-02-0.136D-02-0.215D-02 0.166D-02 0.582D-02
 Coeff:      0.319D-02-0.587D-01 0.170D-01 0.961D-01-0.967D-02-0.232D+00
 Coeff:      0.239D-01 0.115D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.77D-07 MaxDP=2.06D-05 DE=-2.09D-11 OVMax= 3.28D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  9.02D-08    CP:  1.00D+00  1.18D+00
 E= -2747.55973389250     Delta-E=       -0.000000000117 Rises=F Damp=F
 DIIS: error= 3.99D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.55973389250     IErMin=20 ErrMin= 3.99D-08
 ErrMax= 3.99D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.75D-12 BMatP= 9.17D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.252D-05 0.102D-04 0.114D-04-0.115D-03-0.346D-03 0.278D-03
 Coeff-Com:  0.163D-02-0.109D-02-0.188D-02 0.997D-03 0.499D-02 0.844D-02
 Coeff-Com: -0.400D-01-0.237D-01 0.595D-01 0.722D-01-0.124D+00-0.229D+00
 Coeff-Com:  0.325D+00 0.947D+00
 Coeff:      0.252D-05 0.102D-04 0.114D-04-0.115D-03-0.346D-03 0.278D-03
 Coeff:      0.163D-02-0.109D-02-0.188D-02 0.997D-03 0.499D-02 0.844D-02
 Coeff:     -0.400D-01-0.237D-01 0.595D-01 0.722D-01-0.124D+00-0.229D+00
 Coeff:      0.325D+00 0.947D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=5.35D-08 MaxDP=1.02D-05 DE=-1.17D-10 OVMax= 9.64D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.54D-08    CP:  1.00D+00  1.19D+00  1.02D+00
 E= -2747.55973389244     Delta-E=        0.000000000063 Rises=F Damp=F
 DIIS: error= 3.26D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.55973389250     IErMin=20 ErrMin= 3.26D-08
 ErrMax= 3.26D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.58D-13 BMatP= 2.75D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-05-0.409D-05-0.185D-04 0.762D-05 0.301D-04 0.594D-04
 Coeff-Com: -0.808D-04-0.825D-04 0.439D-04 0.175D-03 0.143D-02 0.746D-03
 Coeff-Com: -0.952D-02-0.250D-02 0.208D-01 0.119D-01-0.676D-01-0.139D+00
 Coeff-Com:  0.260D+00 0.924D+00
 Coeff:     -0.105D-05-0.409D-05-0.185D-04 0.762D-05 0.301D-04 0.594D-04
 Coeff:     -0.808D-04-0.825D-04 0.439D-04 0.175D-03 0.143D-02 0.746D-03
 Coeff:     -0.952D-02-0.250D-02 0.208D-01 0.119D-01-0.676D-01-0.139D+00
 Coeff:      0.260D+00 0.924D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.13D-08 MaxDP=3.60D-06 DE= 6.28D-11 OVMax= 6.36D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.06D-08    CP:  1.00D+00  1.15D+00  1.03D+00  1.25D+00
 E= -2747.55973389244     Delta-E=       -0.000000000006 Rises=F Damp=F
 DIIS: error= 2.83D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.55973389250     IErMin=20 ErrMin= 2.83D-08
 ErrMax= 2.83D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.01D-13 BMatP= 7.58D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.256D-05 0.645D-05 0.520D-04-0.142D-05-0.175D-03 0.237D-04
 Coeff-Com:  0.218D-03 0.403D-04-0.618D-03-0.166D-02 0.602D-02 0.453D-02
 Coeff-Com: -0.941D-02-0.150D-01 0.267D-01 0.468D-01-0.908D-01-0.216D+00
 Coeff-Com:  0.104D+00 0.114D+01
 Coeff:     -0.256D-05 0.645D-05 0.520D-04-0.142D-05-0.175D-03 0.237D-04
 Coeff:      0.218D-03 0.403D-04-0.618D-03-0.166D-02 0.602D-02 0.453D-02
 Coeff:     -0.941D-02-0.150D-01 0.267D-01 0.468D-01-0.908D-01-0.216D+00
 Coeff:      0.104D+00 0.114D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.30D-08 MaxDP=1.64D-06 DE=-6.37D-12 OVMax= 6.52D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  8.14D-09    CP:  1.00D+00  1.13D+00  1.07D+00  1.29D+00  1.45D+00
 E= -2747.55973389251     Delta-E=       -0.000000000065 Rises=F Damp=F
 DIIS: error= 2.37D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.55973389251     IErMin=20 ErrMin= 2.37D-08
 ErrMax= 2.37D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.71D-13 BMatP= 3.01D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.141D-04 0.293D-04-0.385D-04-0.168D-03 0.154D-03 0.192D-03
 Coeff-Com: -0.193D-03-0.438D-03-0.847D-03 0.216D-02 0.393D-02-0.234D-02
 Coeff-Com: -0.892D-02 0.156D-02 0.241D-01 0.337D-01-0.764D-01-0.287D+00
 Coeff-Com: -0.706D-01 0.138D+01
 Coeff:      0.141D-04 0.293D-04-0.385D-04-0.168D-03 0.154D-03 0.192D-03
 Coeff:     -0.193D-03-0.438D-03-0.847D-03 0.216D-02 0.393D-02-0.234D-02
 Coeff:     -0.892D-02 0.156D-02 0.241D-01 0.337D-01-0.764D-01-0.287D+00
 Coeff:     -0.706D-01 0.138D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.28D-08 MaxDP=2.17D-06 DE=-6.46D-11 OVMax= 6.92D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  3.84D-09    CP:  1.00D+00  1.12D+00  1.03D+00  1.38D+00  1.65D+00
                    CP:  1.89D+00
 E= -2747.55973389242     Delta-E=        0.000000000087 Rises=F Damp=F
 DIIS: error= 1.83D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.55973389251     IErMin=20 ErrMin= 1.83D-08
 ErrMax= 1.83D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.05D-13 BMatP= 1.71D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.286D-04 0.116D-04 0.122D-03-0.945D-04-0.144D-03 0.779D-04
 Coeff-Com:  0.624D-03 0.102D-02-0.587D-02-0.183D-02 0.858D-02 0.873D-02
 Coeff-Com: -0.224D-01-0.270D-01 0.847D-01 0.130D+00-0.177D+00-0.836D+00
 Coeff-Com:  0.255D+00 0.158D+01
 Coeff:     -0.286D-04 0.116D-04 0.122D-03-0.945D-04-0.144D-03 0.779D-04
 Coeff:      0.624D-03 0.102D-02-0.587D-02-0.183D-02 0.858D-02 0.873D-02
 Coeff:     -0.224D-01-0.270D-01 0.847D-01 0.130D+00-0.177D+00-0.836D+00
 Coeff:      0.255D+00 0.158D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.26D-08 MaxDP=1.72D-06 DE= 8.73D-11 OVMax= 9.80D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  3.15D-09    CP:  1.00D+00  1.12D+00  1.02D+00  1.49D+00  1.77D+00
                    CP:  3.00D+00  2.45D+00
 E= -2747.55973389247     Delta-E=       -0.000000000047 Rises=F Damp=F
 DIIS: error= 1.03D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.55973389251     IErMin=20 ErrMin= 1.03D-08
 ErrMax= 1.03D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.57D-14 BMatP= 1.05D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.183D-04-0.619D-04 0.327D-04 0.965D-04 0.398D-04-0.854D-04
 Coeff-Com: -0.164D-03-0.487D-03-0.348D-04 0.230D-03 0.270D-02-0.109D-02
 Coeff-Com: -0.106D-01-0.120D-01 0.489D-01 0.144D+00-0.688D-01-0.777D+00
 Coeff-Com:  0.230D+00 0.144D+01
 Coeff:     -0.183D-04-0.619D-04 0.327D-04 0.965D-04 0.398D-04-0.854D-04
 Coeff:     -0.164D-03-0.487D-03-0.348D-04 0.230D-03 0.270D-02-0.109D-02
 Coeff:     -0.106D-01-0.120D-01 0.489D-01 0.144D+00-0.688D-01-0.777D+00
 Coeff:      0.230D+00 0.144D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.06D-08 MaxDP=1.17D-06 DE=-4.73D-11 OVMax= 7.99D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  7.43D-09    CP:  1.00D+00  1.11D+00  1.05D+00  1.57D+00  1.80D+00
                    CP:  3.00D+00  3.00D+00  2.15D+00
 E= -2747.55973389238     Delta-E=        0.000000000084 Rises=F Damp=F
 DIIS: error= 3.89D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.55973389251     IErMin=20 ErrMin= 3.89D-09
 ErrMax= 3.89D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.52D-14 BMatP= 4.57D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.176D-04-0.386D-05 0.316D-04 0.426D-04-0.894D-04-0.213D-03
 Coeff-Com:  0.614D-03 0.400D-03-0.146D-02-0.614D-03 0.438D-02 0.126D-02
 Coeff-Com: -0.259D-01-0.105D-01 0.118D+00 0.188D+00-0.474D+00-0.344D+00
 Coeff-Com:  0.725D+00 0.820D+00
 Coeff:     -0.176D-04-0.386D-05 0.316D-04 0.426D-04-0.894D-04-0.213D-03
 Coeff:      0.614D-03 0.400D-03-0.146D-02-0.614D-03 0.438D-02 0.126D-02
 Coeff:     -0.259D-01-0.105D-01 0.118D+00 0.188D+00-0.474D+00-0.344D+00
 Coeff:      0.725D+00 0.820D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=5.15D-09 MaxDP=8.16D-07 DE= 8.37D-11 OVMax= 3.53D-07

 Error on total polarization charges =  0.01495
 SCF Done:  E(UBHandHLYP) =  -2747.55973389     A.U. after   29 cycles
            NFock= 29  Conv=0.51D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739222836447D+03 PE=-9.671631946833D+03 EE= 2.602193276073D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Mon Jul 26 19:08:42 2021, MaxMem=  4294967296 cpu:      4326.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14321659D+03


 **** Warning!!: The largest beta MO coefficient is  0.14169236D+03

 Leave Link  801 at Mon Jul 26 19:08:42 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 19:08:44 2021, MaxMem=  4294967296 cpu:        23.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 19:08:44 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     271
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 19:13:18 2021, MaxMem=  4294967296 cpu:      4358.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.12D+02 2.76D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.72D+00 5.93D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.25D-01 1.99D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.91D-03 7.85D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 6.58D-05 8.26D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 5.79D-07 5.24D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 5.40D-09 5.35D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 5.52D-11 5.67D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 4.05D-13 3.49D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 6.50D-15 4.66D-09.
      3 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 2.73D-15 5.43D-09.
      2 vectors produced by pass 11 Test12= 5.06D-14 1.15D-09 XBig12= 2.72D-15 3.81D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 3.55D-15
 Solved reduced A of dimension   628 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.86 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 19:32:05 2021, MaxMem=  4294967296 cpu:     17883.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     271
 Leave Link  701 at Mon Jul 26 19:32:16 2021, MaxMem=  4294967296 cpu:       162.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 19:32:16 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 19:36:00 2021, MaxMem=  4294967296 cpu:      3525.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-9.13511985D-01-4.09750492D+00-8.93550215D-01
 Polarizability= 1.60858219D+02 1.03704472D+00 1.66015644D+02
                -1.00212450D+01 3.30274369D+00 1.40707058D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.008887198    0.006036488    0.008384362
      2        6          -0.028150864   -0.023691287   -0.017606118
      3        6           0.011530504    0.012276930    0.011069624
      4        1          -0.000211857   -0.000668959   -0.001014297
      5        1          -0.000149569   -0.000447639   -0.000464717
      6        1          -0.000839969   -0.000638659    0.000392788
      7        7           0.007500711    0.009686912   -0.004293147
      8        1          -0.001352368   -0.002931808   -0.005776128
      9        1          -0.001693244    0.001444752    0.000105011
     10        1           0.000876699   -0.001342777    0.002369996
     11        8           0.000179259    0.000685424    0.001482616
     12        1           0.000575523    0.000152693    0.000150250
     13        8           0.001280256   -0.000369648    0.001217042
     14        1           0.001335091    0.001953811   -0.002179928
     15        6          -0.012762524   -0.000990555   -0.011311376
     16        8           0.001864611   -0.003069786   -0.000552424
     17        1          -0.001701795   -0.000263227    0.002108245
     18        1          -0.001944212    0.001459790    0.001025346
     19        1           0.000934634   -0.000646306    0.001632820
     20        6          -0.015274441    0.005458441   -0.008218247
     21        1           0.002533065    0.000028143    0.000004334
     22        7          -0.010647288    0.003608044   -0.005945617
     23        6           0.045936639   -0.007441212    0.018904249
     24        1          -0.001050858    0.000805755   -0.000906918
     25        8           0.000995355   -0.001129038    0.001042673
     26        1          -0.009364988   -0.003415859    0.008040280
     27       29           0.000294188    0.002632983    0.001106132
     28       17           0.000420246    0.000816591   -0.000766849
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.045936639 RMS     0.008469634
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Mon Jul 26 19:36:01 2021, MaxMem=  4294967296 cpu:         4.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.008380981 RMS     0.003074580
 Search for a local minimum.
 Step number   8 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .30746D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.97D-02 DEPred=-2.96D-02 R= 1.00D+00
 TightC=F SS=  1.41D+00  RLast= 1.11D+00 DXNew= 7.1352D-01 3.3400D+00
 Trust test= 1.00D+00 RLast= 1.11D+00 DXMaxT set to 7.14D-01
 ITU=  1  0 -1  0  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00207   0.00083   0.00168   0.00288   0.00564
     Eigenvalues ---    0.00603   0.00647   0.01127   0.01343   0.01747
     Eigenvalues ---    0.01901   0.02063   0.02081   0.02547   0.02812
     Eigenvalues ---    0.03477   0.03904   0.04153   0.04245   0.04715
     Eigenvalues ---    0.04776   0.04876   0.04907   0.05450   0.05720
     Eigenvalues ---    0.05815   0.05957   0.06470   0.06555   0.07174
     Eigenvalues ---    0.07572   0.07797   0.08030   0.08536   0.09258
     Eigenvalues ---    0.09847   0.10113   0.10305   0.11699   0.12576
     Eigenvalues ---    0.13151   0.14451   0.15346   0.15825   0.15966
     Eigenvalues ---    0.17040   0.17397   0.18640   0.18875   0.21902
     Eigenvalues ---    0.23781   0.25569   0.26018   0.27000   0.29903
     Eigenvalues ---    0.31562   0.31896   0.33357   0.33559   0.36217
     Eigenvalues ---    0.36272   0.36315   0.36520   0.36591   0.37128
     Eigenvalues ---    0.37494   0.39161   0.46811   0.46886   0.47314
     Eigenvalues ---    0.48148   0.50712   0.51783   0.55185   0.55353
     Eigenvalues ---    0.68159   0.78696   0.87285
 Eigenvalue     1 is  -2.07D-03 should be greater than     0.000000 Eigenvector:
                          D12       D14       D15       D17       D13
   1                   -0.34164  -0.34160  -0.33515  -0.33512  -0.33318
                          D9        D11       D16       D10       D21
   1                   -0.33061  -0.33058  -0.32669  -0.32215   0.01627
 RFO step:  Lambda=-2.33358146D-02 EMin=-2.07180988D-03
 Quintic linear search produced a step of  0.81110.
 Iteration  1 RMS(Cart)=  0.16967251 RMS(Int)=  0.01788552
 Iteration  2 RMS(Cart)=  0.02958921 RMS(Int)=  0.00508494
 Iteration  3 RMS(Cart)=  0.00059092 RMS(Int)=  0.00507241
 Iteration  4 RMS(Cart)=  0.00000410 RMS(Int)=  0.00507241
 Iteration  5 RMS(Cart)=  0.00000007 RMS(Int)=  0.00507241
 ITry= 1 IFail=0 DXMaxC= 7.75D-01 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.81033   0.00819   0.05470  -0.02172   0.03299   2.84331
    R2        2.47007   0.00052   0.01233  -0.01545  -0.00311   2.46696
    R3        2.30004  -0.00062   0.00012  -0.00341  -0.00329   2.29676
    R4        2.89301  -0.00071  -0.00140  -0.00211  -0.00351   2.88950
    R5        2.75891   0.00505   0.01245  -0.00193   0.01052   2.76943
    R6        2.06500   0.00428   0.04109  -0.04561  -0.00452   2.06048
    R7        2.05033   0.00012   0.00227  -0.00267  -0.00040   2.04993
    R8        2.04193   0.00064   0.00603  -0.00215   0.00387   2.04580
    R9        2.05010  -0.00015  -0.00112   0.00003  -0.00109   2.04901
   R10        1.91125  -0.00005   0.00484  -0.00550  -0.00066   1.91059
   R11        1.91396  -0.00013  -0.00036  -0.00104  -0.00141   1.91255
   R12        3.81787   0.00029  -0.04198   0.03359  -0.00840   3.80947
   R13        1.82015  -0.00009  -0.00072   0.00063  -0.00009   1.82006
   R14        2.05074   0.00008  -0.00060   0.00220   0.00160   2.05234
   R15        2.04542   0.00005  -0.00400   0.00493   0.00093   2.04635
   R16        2.05088  -0.00009  -0.00233   0.00002  -0.00231   2.04857
   R17        2.85978   0.00221   0.01695  -0.01984  -0.00689   2.85289
   R18        3.92777  -0.00198  -0.07327   0.12067   0.05146   3.97923
   R19        2.31789   0.00157   0.01181  -0.01632  -0.00537   2.31253
   R20        3.95969   0.00273  -0.06054   0.05026  -0.01354   3.94615
   R21        1.91421  -0.00013  -0.00113   0.00015  -0.00099   1.91322
   R22        2.81442   0.00242   0.02427   0.00082   0.02736   2.84179
   R23        2.44953   0.00027  -0.00276  -0.00007  -0.00283   2.44670
   R24        1.90806   0.00012   0.00202  -0.00198   0.00005   1.90811
   R25        2.77983   0.00107  -0.00770  -0.00620  -0.00903   2.77080
   R26        3.82766   0.00109   0.00708  -0.00410   0.00164   3.82930
   R27        2.09477  -0.00156  -0.02459  -0.01263  -0.03953   2.05524
   R28        1.82209  -0.00004   0.00027  -0.00017   0.00010   1.82220
   R29        4.27962   0.00074  -0.03061   0.03850   0.00789   4.28751
    A1        1.99807   0.00074   0.00974  -0.00338   0.00588   2.00395
    A2        2.11799   0.00141  -0.02109   0.02210   0.00052   2.11851
    A3        2.15894  -0.00195   0.01570  -0.01713  -0.00189   2.15705
    A4        2.15778  -0.00747  -0.04718  -0.04492  -0.10366   2.05412
    A5        1.93023   0.00225  -0.04375   0.01368  -0.05040   1.87983
    A6        1.61958   0.00494   0.06166   0.06142   0.13113   1.75071
    A7        2.06584   0.00038   0.04296  -0.06260  -0.04288   2.02297
    A8        1.79799   0.00206   0.01083   0.07706   0.09371   1.89170
    A9        1.76656   0.00214   0.02512   0.03903   0.06555   1.83211
   A10        1.91137   0.00107   0.01567  -0.01037   0.00528   1.91665
   A11        1.92940  -0.00019   0.00178  -0.00104   0.00070   1.93010
   A12        1.95640  -0.00080  -0.01106   0.01163   0.00054   1.95694
   A13        1.90102  -0.00067  -0.00758  -0.00419  -0.01181   1.88921
   A14        1.86522   0.00054   0.00514   0.00799   0.01313   1.87835
   A15        1.89867   0.00007  -0.00391  -0.00411  -0.00807   1.89060
   A16        1.87733   0.00172   0.04688  -0.01967   0.02753   1.90486
   A17        1.96337  -0.00195  -0.00016  -0.01925  -0.02068   1.94269
   A18        1.96384   0.00035  -0.04800   0.01396  -0.03457   1.92927
   A19        1.83464   0.00072  -0.01401   0.02889   0.01499   1.84963
   A20        1.92613   0.00029  -0.00494   0.03942   0.03556   1.96169
   A21        1.89423  -0.00105   0.02210  -0.04018  -0.01969   1.87454
   A22        1.92231   0.00052   0.00316   0.00004   0.00320   1.92552
   A23        1.90952   0.00021   0.00272  -0.01202  -0.00933   1.90019
   A24        1.87151   0.00116   0.02015  -0.00296   0.01721   1.88873
   A25        1.98901  -0.00377  -0.06025   0.01889  -0.03883   1.95018
   A26        2.45099  -0.00227  -0.03419  -0.01603  -0.05288   2.39811
   A27        1.89339  -0.00064  -0.00728   0.00785   0.00014   1.89352
   A28        1.89150   0.00115   0.02459  -0.00838   0.01442   1.90593
   A29        1.42046   0.00225   0.02665   0.02219   0.05046   1.47092
   A30        1.90696   0.00198   0.02177  -0.00343   0.01734   1.92430
   A31        1.82690  -0.00030  -0.00339   0.01028   0.00782   1.83472
   A32        1.94577   0.00050   0.01995  -0.01396   0.00429   1.95005
   A33        2.07628  -0.00096  -0.02176   0.02087   0.00254   2.07883
   A34        2.15417   0.00083   0.01595  -0.01339   0.00044   2.15461
   A35        2.04783   0.00021   0.00738  -0.00606  -0.00066   2.04717
   A36        1.85303   0.00008   0.00258   0.00043   0.00442   1.85745
   A37        1.95543  -0.00056  -0.00150  -0.01685  -0.01792   1.93751
   A38        1.91534  -0.00143  -0.01659   0.00053  -0.02033   1.89501
   A39        1.91945   0.00024   0.00664   0.00864   0.01022   1.92967
   A40        1.99011   0.00135   0.02270  -0.00709   0.01508   2.00519
   A41        1.83298   0.00029  -0.01340   0.01343   0.00705   1.84003
   A42        2.20584  -0.00594  -0.09125  -0.01083  -0.11474   2.09110
   A43        2.10070   0.00216   0.04570  -0.06080  -0.04648   2.05421
   A44        1.87645  -0.00028   0.00524  -0.01819  -0.02746   1.84899
   A45        1.58420   0.00458   0.06955   0.07434   0.14579   1.72999
   A46        1.71921   0.00650   0.09261   0.01051   0.10309   1.82230
   A47        1.93609   0.00008   0.01058  -0.00730   0.00328   1.93938
   A48        1.57486   0.00054  -0.02464   0.00274  -0.01839   1.55647
   A49        1.70096  -0.00215  -0.02138  -0.00572  -0.02500   1.67597
   A50        1.36977  -0.00004   0.01808  -0.00788   0.00522   1.37499
   A51        2.73627  -0.00053   0.13031  -0.03223   0.09551   2.83178
   A52        1.70130   0.00059   0.00767  -0.00176   0.00919   1.71050
   A53        2.94463   0.00050  -0.00656  -0.00514  -0.01317   2.93146
   A54        2.93466   0.00313   0.01502   0.04188   0.05724   2.99190
    D1       -0.27924  -0.00325  -0.04068  -0.10661  -0.13976  -0.41899
    D2       -2.88428   0.00542   0.05729   0.08846   0.13915  -2.74513
    D3        1.59974   0.00084   0.00836   0.02015   0.02727   1.62702
    D4        2.99462  -0.00472  -0.07299  -0.11787  -0.18312   2.81149
    D5        0.38957   0.00395   0.02498   0.07720   0.09578   0.48535
    D6       -1.40959  -0.00063  -0.02395   0.00889  -0.01609  -1.42568
    D7       -2.97260  -0.00136  -0.02897  -0.01913  -0.04843  -3.02103
    D8        0.03321   0.00044   0.00008  -0.00417  -0.00376   0.02946
    D9       -2.38964   0.00426   0.29620  -0.23528   0.05733  -2.33231
   D10        1.79891   0.00453   0.29458  -0.22283   0.06815   1.86706
   D11       -0.32261   0.00513   0.30606  -0.22485   0.07761  -0.24500
   D12        0.17700  -0.00477   0.17182  -0.42258  -0.24819  -0.07118
   D13       -1.91763  -0.00450   0.17020  -0.41013  -0.23737  -2.15500
   D14        2.24404  -0.00390   0.18168  -0.41215  -0.22791   2.01613
   D15        2.10718  -0.00062   0.22592  -0.35189  -0.12493   1.98225
   D16        0.01255  -0.00035   0.22430  -0.33944  -0.11411  -0.10156
   D17       -2.10897   0.00025   0.23579  -0.34146  -0.10466  -2.21362
   D18       -2.73989  -0.00482  -0.05695  -0.03786  -0.09508  -2.83497
   D19        1.53119  -0.00568  -0.06774  -0.05043  -0.11839   1.41280
   D20       -0.61489  -0.00306  -0.05956   0.00681  -0.05402  -0.66891
   D21        0.90655   0.00610   0.05640   0.14123   0.19909   1.10564
   D22       -1.10555   0.00524   0.04561   0.12866   0.17577  -0.92978
   D23        3.03155   0.00786   0.05379   0.18590   0.24014  -3.01149
   D24       -1.04112   0.00202   0.01211   0.04867   0.06056  -0.98056
   D25       -3.05323   0.00117   0.00132   0.03611   0.03725  -3.01599
   D26        1.08388   0.00378   0.00950   0.09335   0.10162   1.18549
   D27       -1.20731  -0.00185   0.02351  -0.01398   0.00927  -1.19804
   D28        2.31779  -0.00077  -0.09907   0.02121  -0.07741   2.24038
   D29        0.88973   0.00078   0.04774  -0.00228   0.04529   0.93502
   D30       -1.86835   0.00186  -0.07483   0.03291  -0.04139  -1.90974
   D31        2.89152   0.00120   0.04087   0.03093   0.07116   2.96269
   D32        0.13344   0.00229  -0.08171   0.06611  -0.01551   0.11793
   D33       -1.83408   0.00554   0.04832   0.15625   0.19778  -1.63630
   D34        0.78156  -0.00434  -0.06573  -0.07047  -0.12858   0.65298
   D35        2.31878   0.00695   0.06702   0.16515   0.22492   2.54370
   D36       -1.34876  -0.00293  -0.04703  -0.06156  -0.10144  -1.45021
   D37        0.25876   0.00595   0.05078   0.16246   0.20607   0.46484
   D38        2.87441  -0.00394  -0.06326  -0.06425  -0.12029   2.75412
   D39        0.09022  -0.00329  -0.06671  -0.03989  -0.10735  -0.01713
   D40       -2.94219  -0.00419  -0.08310  -0.05529  -0.13728  -3.07947
   D41        2.50650   0.00499   0.05942   0.06648   0.12609   2.63259
   D42       -0.42816   0.00186   0.04440   0.02460   0.06885  -0.35931
   D43       -1.86040   0.00014   0.05385   0.03080   0.08489  -1.77552
   D44        3.12734  -0.00487  -0.03190  -0.18020  -0.20113   2.92622
   D45        0.45727   0.00312   0.06047   0.03417   0.09327   0.55053
   D46       -1.27351  -0.00517  -0.05829   0.00038  -0.05982  -1.33333
   D47       -0.11680  -0.00398  -0.01571  -0.16633  -0.17298  -0.28978
   D48       -2.78688   0.00401   0.07665   0.04804   0.12141  -2.66546
   D49        1.76553  -0.00428  -0.04211   0.01425  -0.03168   1.73386
   D50        0.10038  -0.00096  -0.02349  -0.02201  -0.04611   0.05427
   D51       -2.93368  -0.00177  -0.03758  -0.03875  -0.07572  -3.00941
   D52       -1.38243   0.00654   0.08122   0.16609   0.25340  -1.12903
   D53        1.32152  -0.00344  -0.03640  -0.01770  -0.05577   1.26575
   D54        2.95375   0.00350   0.06628   0.06160   0.12888   3.08263
   D55        0.67408   0.00644   0.08779   0.16171   0.25423   0.92830
   D56       -2.90515  -0.00353  -0.02983  -0.02207  -0.05494  -2.96010
   D57       -1.27293   0.00340   0.07285   0.05722   0.12971  -1.14322
   D58        2.82255   0.00838   0.11064   0.16619   0.28282   3.10537
   D59       -0.75668  -0.00160  -0.00698  -0.01760  -0.02635  -0.78303
   D60        0.87554   0.00534   0.09570   0.06170   0.15830   1.03384
   D61       -1.46963   0.00126   0.00319   0.01519   0.02062  -1.44902
   D62        1.26711   0.00060   0.13350  -0.01653   0.11636   1.38347
   D63        2.73763   0.00129  -0.00354   0.01891   0.01967   2.75730
   D64       -0.80881   0.00063   0.12677  -0.01280   0.11541  -0.69340
   D65        0.63526   0.00002  -0.01580   0.00324  -0.00696   0.62829
   D66       -2.91119  -0.00064   0.11452  -0.02848   0.08878  -2.82241
         Item               Value     Threshold  Converged?
 Maximum Force            0.008381     0.000450     NO 
 RMS     Force            0.003075     0.000300     NO 
 Maximum Displacement     0.775450     0.001800     NO 
 RMS     Displacement     0.183774     0.001200     NO 
 Predicted change in Energy=-2.555259D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 19:36:05 2021, MaxMem=  4294967296 cpu:        65.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.944953   -1.067096    0.724036
      2          6           0        2.131454   -1.051873   -0.768899
      3          6           0        3.472444   -1.534924   -1.322454
      4          1           0        3.833948   -0.837794   -2.070832
      5          1           0        3.364362   -2.506220   -1.788186
      6          1           0        4.229956   -1.609543   -0.550254
      7          7           0        1.665044    0.246567   -1.263132
      8          1           0        1.359799   -1.761293   -1.069167
      9          1           0        1.505522    0.184150   -2.259558
     10          1           0        2.369578    0.962323   -1.138115
     11          8           0        2.706040   -1.913893    1.362708
     12          1           0        2.460453   -1.948416    2.293367
     13          8           0        1.078602   -0.404594    1.260415
     14          1           0       -4.184198    0.030442    1.488052
     15          6           0       -3.437638   -0.737352    1.668747
     16          8           0       -1.051799   -0.708773   -1.163699
     17          1           0       -2.392310    1.458115    0.222100
     18          1           0       -3.212969   -0.765147    2.727701
     19          1           0       -3.858950   -1.693977    1.381440
     20          6           0       -1.967441   -1.101966   -0.453395
     21          1           0       -1.670883    1.362219    1.668821
     22          7           0       -1.727857    0.919052    0.763333
     23          6           0       -2.166472   -0.473532    0.898233
     24          1           0       -2.456522   -2.505305   -1.592349
     25          8           0       -2.734921   -2.097319   -0.764189
     26          1           0       -1.356839   -0.961406    1.436111
     27         29           0        0.020672    0.836947   -0.257505
     28         17           0        0.800013    2.897659    0.284519
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.504616   0.000000
     3  C    2.596192   1.529057   0.000000
     4  H    3.381148   2.153913   1.084778   0.000000
     5  H    3.224447   2.161974   1.082591   1.756144   0.000000
     6  H    2.671947   2.182318   1.084290   1.750593   1.756632
     7  N    2.398520   1.465521   2.538489   2.555849   3.277377
     8  H    2.009948   1.090361   2.139782   2.824463   2.256142
     9  H    3.265050   2.035093   2.775276   2.549814   3.303871
    10  H    2.786836   2.061555   2.736153   2.500952   3.666466
    11  O    1.305458   2.370017   2.817994   3.770857   3.272976
    12  H    1.872235   3.207726   3.777468   4.708099   4.217496
    13  O    1.215391   2.376044   3.698559   4.344744   4.351494
    14  H    6.273341   6.793577   8.305028   8.815336   8.610990
    15  C    5.474806   6.087349   7.571832   8.177438   7.832400
    16  O    3.559841   3.225939   4.601794   4.970921   4.808667
    17  H    5.043856   5.267500   6.763082   7.021042   7.272996
    18  H    5.541661   6.393065   7.854366   8.525856   8.166141
    19  H    5.874560   6.396968   7.815733   8.475370   7.929849
    20  C    4.085877   4.111325   5.525855   6.028433   5.672894
    21  H    4.457405   5.121336   6.617777   7.009152   7.229758
    22  N    4.175628   4.596364   6.116832   6.484803   6.646310
    23  C    4.157702   4.646071   6.152673   6.704705   6.476017
    24  H    5.177555   4.882628   6.013911   6.525301   5.824178
    25  O    5.017709   4.977407   6.257742   6.814965   6.198147
    26  H    3.379358   4.127765   5.591117   6.265636   5.922186
    27  Cu   2.879525   2.878292   4.321414   4.542465   4.969911
    28  Cl   4.150102   4.298980   5.419598   5.357802   6.330394
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.245322   0.000000
     8  H    2.920633   2.040171   0.000000
     9  H    3.682607   1.011043   2.285391   0.000000
    10  H    3.228170   1.012079   2.905596   1.615482   0.000000
    11  O    2.464624   3.556163   2.783822   4.354749   3.826217
    12  H    3.366327   4.254329   3.543034   5.117505   4.500636
    13  O    3.829028   2.671370   2.710472   3.594314   3.047627
    14  H    8.811483   6.467562   6.362829   6.814773   7.121596
    15  C    8.029737   5.966689   5.617831   6.380876   6.670166
    16  O    5.393017   2.881631   2.632972   2.922004   3.807760
    17  H    7.339037   4.487303   5.109822   4.793195   4.977105
    18  H    8.176498   6.383206   6.026502   6.930951   7.006676
    19  H    8.316789   6.424483   5.765878   6.749947   7.224863
    20  C    6.218902   3.958430   3.447378   4.120412   4.851790
    21  H    6.969617   4.579239   5.141783   5.187442   4.936003
    22  N    6.604153   4.008812   4.480617   4.486947   4.517339
    23  C    6.656045   4.457641   4.238347   4.887508   5.175340
    24  H    6.826224   4.966739   3.923211   4.834887   5.960035
    25  O    6.985213   5.010234   4.119789   5.042082   5.962981
    26  H    5.964730   4.228107   3.781053   4.812835   4.920727
    27  Cu   4.877406   2.015885   3.033629   2.576653   2.511683
    28  Cl   5.725052   3.189324   4.883816   3.785922   2.869311
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.963136   0.000000
    13  O    2.221936   2.315143   0.000000
    14  H    7.160414   6.979671   5.285654   0.000000
    15  C    6.262802   6.053454   4.546854   1.086052   0.000000
    16  O    4.685766   5.081726   3.241522   4.170149   3.703484
    17  H    6.218087   6.280439   4.073698   2.617584   2.829411
    18  H    6.182030   5.811754   4.549781   1.764364   1.082882
    19  H    6.568699   6.389930   5.104564   1.758059   1.084057
    20  C    5.079260   5.278961   3.563966   3.156830   2.607280
    21  H    5.475771   5.330881   3.293644   2.850099   2.744016
    22  N    5.295684   5.301445   3.142506   2.710804   2.546920
    23  C    5.102132   5.052734   3.265951   2.161734   1.509687
    24  H    5.977807   6.291706   5.004833   4.347844   3.837055
    25  O    5.844775   6.030152   4.637596   3.420579   2.874456
    26  H    4.173681   4.034947   2.504453   2.996735   2.105717
    27  Cu   4.171740   4.496413   2.228166   4.623673   4.260137
    28  Cl   5.286442   5.502452   3.454687   5.874674   5.752137
                   16         17         18         19         20
    16  O    0.000000
    17  H    2.900485   0.000000
    18  H    4.451610   3.448827   0.000000
    19  H    3.915157   3.664803   1.758532   0.000000
    20  C    1.223737   2.681571   3.432806   2.700908   0.000000
    21  H    3.563066   1.619461   2.832833   3.769689   3.265571
    22  N    2.611575   1.012433   2.983425   3.428051   2.371148
    23  C    2.355716   2.058985   2.127710   2.141835   1.503809
    24  H    2.320456   4.359478   4.718389   3.386514   1.872372
    25  O    2.218235   3.705572   3.767826   2.455576   1.294738
    26  H    2.629807   2.898293   2.269788   2.607721   1.990684
    27  Cu   2.088212   2.537391   4.683438   4.913571   2.783945
    28  Cl   4.304985   3.502444   5.957291   6.632669   4.919382
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.009728   0.000000
    23  C    2.051681   1.466244   0.000000
    24  H    5.119590   4.219765   3.227263   0.000000
    25  O    4.361206   3.527889   2.392377   0.964265   0.000000
    26  H    2.356270   2.031356   1.087584   3.572743   2.833854
    27  Cu   2.616868   2.026377   2.799408   4.369090   4.057085
    28  Cl   3.221676   3.245655   4.532285   6.581769   6.208491
                   26         27         28
    26  H    0.000000
    27  Cu   2.828417   0.000000
    28  Cl   4.568431   2.268854   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.44D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.721236   -0.951586    1.041058
      2          6           0        2.128974   -1.055972   -0.403492
      3          6           0        3.535891   -1.570831   -0.709306
      4          1           0        4.007809   -0.933660   -1.449609
      5          1           0        3.495117   -2.577610   -1.105205
      6          1           0        4.169114   -1.576037    0.170856
      7          7           0        1.746493    0.194028   -1.066032
      8          1           0        1.408310   -1.794012   -0.756798
      9          1           0        1.737562    0.049586   -2.066664
     10          1           0        2.427026    0.923586   -0.895961
     11          8           0        2.375132   -1.737199    1.853124
     12          1           0        1.992994   -1.698187    2.736345
     13          8           0        0.786844   -0.255196    1.386209
     14          1           0       -4.449179    0.151717    0.789020
     15          6           0       -3.740861   -0.592447    1.141178
     16          8           0       -0.958150   -0.773362   -1.295948
     17          1           0       -2.482886    1.487263   -0.307226
     18          1           0       -3.677198   -0.532284    2.220512
     19          1           0       -4.117971   -1.572812    0.873123
     20          6           0       -1.971162   -1.115454   -0.700706
     21          1           0       -1.986298    1.515282    1.233965
     22          7           0       -1.908833    0.999621    0.369302
     23          6           0       -2.367796   -0.381133    0.550252
     24          1           0       -2.289545   -2.610739   -1.781693
     25          8           0       -2.687173   -2.139293   -1.040452
     26          1           0       -1.649508   -0.816784    1.240984
     27         29           0       -0.027608    0.849943   -0.368800
     28         17           0        0.669457    2.954455    0.113723
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6062257      0.4128182      0.3167949
 Leave Link  202 at Mon Jul 26 19:36:05 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1588.2741458164 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2124
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.63D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     135
 GePol: Fraction of low-weight points (<1% of avg)   =       6.36%
 GePol: Cavity surface area                          =    290.419 Ang**2
 GePol: Cavity volume                                =    302.645 Ang**3
 Leave Link  301 at Mon Jul 26 19:36:06 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.96D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  7.36D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 19:36:08 2021, MaxMem=  4294967296 cpu:        32.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 19:36:09 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30269.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998987    0.036293   -0.009546    0.024846 Ang=   5.16 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7533 S= 0.5017
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04814342779    
 Leave Link  401 at Mon Jul 26 19:36:15 2021, MaxMem=  4294967296 cpu:        80.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13534128.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.77D-15 for    135.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.87D-15 for   1553    138.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.22D-15 for    169.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.55D-13 for   1534   1517.
 E= -2747.47018246730    
 DIIS: error= 7.05D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.47018246730     IErMin= 1 ErrMin= 7.05D-02
 ErrMax= 7.05D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D+00 BMatP= 4.55D+00
 IDIUse=3 WtCom= 2.95D-01 WtEn= 7.05D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=6.17D-02 MaxDP=1.01D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.89D-02    CP:  1.22D+00
 E= -2745.08205391017     Delta-E=        2.388128557124 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 8.20D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.47018246730     IErMin= 1 ErrMin= 7.05D-02
 ErrMax= 8.20D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.95D+01 BMatP= 4.55D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.811D+00 0.189D+00
 Coeff:      0.811D+00 0.189D+00
 Gap=    -0.392 Goal=   None    Shift=    0.000
 Gap=     0.626 Goal=   None    Shift=    0.000
 RMSDP=1.18D-01 MaxDP=1.59D+01 DE= 2.39D+00 OVMax= 6.56D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.39D-02    CP:  1.34D+00 -1.04D-01
 E= -2747.22464758615     Delta-E=       -2.142593675982 Rises=F Damp=F
 DIIS: error= 4.06D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 1 EnMin= -2747.47018246730     IErMin= 3 ErrMin= 4.06D-02
 ErrMax= 4.06D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.46D+00 BMatP= 4.55D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.113D+00 0.248D+00 0.639D+00
 Coeff:      0.113D+00 0.248D+00 0.639D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.231 Goal=   None    Shift=    0.000
 RMSDP=4.19D-02 MaxDP=6.47D+00 DE=-2.14D+00 OVMax= 1.34D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.06D-02    CP:  9.62D-01  1.30D-01  3.97D-01
 E= -2747.56728488094     Delta-E=       -0.342637294792 Rises=F Damp=F
 DIIS: error= 5.94D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.56728488094     IErMin= 4 ErrMin= 5.94D-03
 ErrMax= 5.94D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.06D-02 BMatP= 3.46D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.438D-02 0.319D-01 0.316D-01 0.932D+00
 Coeff:      0.438D-02 0.319D-01 0.316D-01 0.932D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=8.22D-03 MaxDP=1.06D+00 DE=-3.43D-01 OVMax= 6.08D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.01D-03    CP:  8.93D-01  1.63D-01  2.64D-01  1.06D+00
 E= -2747.57876465270     Delta-E=       -0.011479771760 Rises=F Damp=F
 DIIS: error= 1.66D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.57876465270     IErMin= 5 ErrMin= 1.66D-03
 ErrMax= 1.66D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.81D-02 BMatP= 4.06D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.228D-03-0.104D-02-0.163D-02 0.382D+00 0.620D+00
 Coeff:      0.228D-03-0.104D-02-0.163D-02 0.382D+00 0.620D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.25D-03 MaxDP=2.76D-01 DE=-1.15D-02 OVMax= 2.25D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.09D-03    CP:  9.14D-01  1.58D-01  2.87D-01  1.07D+00  9.64D-01
 E= -2747.58239889586     Delta-E=       -0.003634243160 Rises=F Damp=F
 DIIS: error= 1.60D-03 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58239889586     IErMin= 6 ErrMin= 1.60D-03
 ErrMax= 1.60D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.81D-03 BMatP= 1.81D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.102D-03-0.382D-02 0.193D-01 0.471D-01 0.237D+00 0.701D+00
 Coeff:     -0.102D-03-0.382D-02 0.193D-01 0.471D-01 0.237D+00 0.701D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=2.13D-03 MaxDP=3.20D-01 DE=-3.63D-03 OVMax= 1.06D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.46D-04    CP:  9.31D-01  1.41D-01  3.12D-01  1.03D+00  9.42D-01
                    CP:  1.25D+00
 E= -2747.58345643066     Delta-E=       -0.001057534799 Rises=F Damp=F
 DIIS: error= 7.94D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58345643066     IErMin= 7 ErrMin= 7.94D-04
 ErrMax= 7.94D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.35D-03 BMatP= 5.81D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.747D-05-0.212D-02 0.184D-01-0.888D-01-0.991D-01 0.191D+00
 Coeff-Com:  0.980D+00
 Coeff:      0.747D-05-0.212D-02 0.184D-01-0.888D-01-0.991D-01 0.191D+00
 Coeff:      0.980D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.51D-03 MaxDP=2.51D-01 DE=-1.06D-03 OVMax= 1.27D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.23D-04    CP:  9.43D-01  1.29D-01  3.33D-01  9.94D-01  9.20D-01
                    CP:  1.39D+00  1.51D+00
 E= -2747.58387376504     Delta-E=       -0.000417334375 Rises=F Damp=F
 DIIS: error= 2.87D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58387376504     IErMin= 8 ErrMin= 2.87D-04
 ErrMax= 2.87D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.20D-04 BMatP= 1.35D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.186D-04-0.154D-03 0.480D-03-0.126D-01-0.525D-01-0.153D+00
 Coeff-Com:  0.238D+00 0.980D+00
 Coeff:      0.186D-04-0.154D-03 0.480D-03-0.126D-01-0.525D-01-0.153D+00
 Coeff:      0.238D+00 0.980D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.27D-04 MaxDP=7.48D-02 DE=-4.17D-04 OVMax= 7.42D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.77D-04    CP:  9.44D-01  1.26D-01  3.38D-01  9.78D-01  9.08D-01
                    CP:  1.37D+00  1.72D+00  1.63D+00
 E= -2747.58394162730     Delta-E=       -0.000067862257 Rises=F Damp=F
 DIIS: error= 8.26D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58394162730     IErMin= 9 ErrMin= 8.26D-05
 ErrMax= 8.26D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.40D-05 BMatP= 1.20D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.259D-04 0.138D-03-0.878D-03 0.405D-02-0.817D-02-0.819D-01
 Coeff-Com: -0.680D-02 0.385D+00 0.708D+00
 Coeff:      0.259D-04 0.138D-03-0.878D-03 0.405D-02-0.817D-02-0.819D-01
 Coeff:     -0.680D-02 0.385D+00 0.708D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.62D-04 MaxDP=2.36D-02 DE=-6.79D-05 OVMax= 2.04D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.44D-05    CP:  9.44D-01  1.26D-01  3.39D-01  9.71D-01  8.99D-01
                    CP:  1.33D+00  1.76D+00  1.87D+00  1.41D+00
 E= -2747.58395096270     Delta-E=       -0.000009335401 Rises=F Damp=F
 DIIS: error= 6.85D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58395096270     IErMin=10 ErrMin= 6.85D-05
 ErrMax= 6.85D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.82D-06 BMatP= 2.40D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.356D-05 0.177D-04 0.130D-03 0.270D-02 0.102D-01 0.154D-01
 Coeff-Com: -0.591D-01-0.142D+00 0.145D+00 0.103D+01
 Coeff:     -0.356D-05 0.177D-04 0.130D-03 0.270D-02 0.102D-01 0.154D-01
 Coeff:     -0.591D-01-0.142D+00 0.145D+00 0.103D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.50D-04 MaxDP=1.85D-02 DE=-9.34D-06 OVMax= 1.73D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.10D-05    CP:  9.44D-01  1.25D-01  3.41D-01  9.65D-01  8.91D-01
                    CP:  1.28D+00  1.79D+00  2.12D+00  1.82D+00  1.52D+00
 E= -2747.58395590415     Delta-E=       -0.000004941458 Rises=F Damp=F
 DIIS: error= 6.17D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58395590415     IErMin=11 ErrMin= 6.17D-05
 ErrMax= 6.17D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.50D-06 BMatP= 4.82D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.256D-05-0.218D-04 0.192D-03-0.598D-04 0.296D-02 0.144D-01
 Coeff-Com: -0.106D-01-0.766D-01-0.786D-01 0.164D+00 0.984D+00
 Coeff:     -0.256D-05-0.218D-04 0.192D-03-0.598D-04 0.296D-02 0.144D-01
 Coeff:     -0.106D-01-0.766D-01-0.786D-01 0.164D+00 0.984D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.25D-05 MaxDP=9.60D-03 DE=-4.94D-06 OVMax= 8.93D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.23D-05    CP:  9.44D-01  1.25D-01  3.40D-01  9.64D-01  8.89D-01
                    CP:  1.26D+00  1.80D+00  2.21D+00  1.98D+00  1.76D+00
                    CP:  1.49D+00
 E= -2747.58395857487     Delta-E=       -0.000002670720 Rises=F Damp=F
 DIIS: error= 5.35D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58395857487     IErMin=12 ErrMin= 5.35D-05
 ErrMax= 5.35D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.03D-06 BMatP= 1.50D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.236D-06 0.652D-05-0.147D-03-0.127D-02-0.667D-02-0.134D-01
 Coeff-Com:  0.373D-01 0.108D+00-0.559D-01-0.652D+00-0.249D+00 0.183D+01
 Coeff:      0.236D-06 0.652D-05-0.147D-03-0.127D-02-0.667D-02-0.134D-01
 Coeff:      0.373D-01 0.108D+00-0.559D-01-0.652D+00-0.249D+00 0.183D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.14D-05 MaxDP=1.13D-02 DE=-2.67D-06 OVMax= 1.48D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.10D-05    CP:  9.43D-01  1.25D-01  3.40D-01  9.62D-01  8.86D-01
                    CP:  1.23D+00  1.80D+00  2.30D+00  2.10D+00  2.05D+00
                    CP:  2.39D+00  2.62D+00
 E= -2747.58396257860     Delta-E=       -0.000004003722 Rises=F Damp=F
 DIIS: error= 3.87D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58396257860     IErMin=13 ErrMin= 3.87D-05
 ErrMax= 3.87D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.90D-07 BMatP= 1.03D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.250D-05 0.160D-04-0.264D-03-0.114D-03-0.240D-02-0.121D-01
 Coeff-Com:  0.114D-01 0.624D-01 0.714D-01-0.148D+00-0.877D+00-0.124D-01
 Coeff-Com:  0.191D+01
 Coeff:      0.250D-05 0.160D-04-0.264D-03-0.114D-03-0.240D-02-0.121D-01
 Coeff:      0.114D-01 0.624D-01 0.714D-01-0.148D+00-0.877D+00-0.124D-01
 Coeff:      0.191D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.93D-05 MaxDP=1.22D-02 DE=-4.00D-06 OVMax= 2.15D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.08D-05    CP:  9.42D-01  1.25D-01  3.39D-01  9.61D-01  8.84D-01
                    CP:  1.20D+00  1.80D+00  2.38D+00  2.18D+00  2.23D+00
                    CP:  3.00D+00  3.00D+00  2.85D+00
 E= -2747.58396619320     Delta-E=       -0.000003614606 Rises=F Damp=F
 DIIS: error= 1.85D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58396619320     IErMin=14 ErrMin= 1.85D-05
 ErrMax= 1.85D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.68D-07 BMatP= 5.90D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.836D-07-0.436D-05 0.400D-04 0.575D-03 0.345D-02 0.657D-02
 Coeff-Com: -0.186D-01-0.556D-01 0.350D-01 0.350D+00 0.755D-01-0.104D+01
 Coeff-Com:  0.141D+00 0.150D+01
 Coeff:      0.836D-07-0.436D-05 0.400D-04 0.575D-03 0.345D-02 0.657D-02
 Coeff:     -0.186D-01-0.556D-01 0.350D-01 0.350D+00 0.755D-01-0.104D+01
 Coeff:      0.141D+00 0.150D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.68D-05 MaxDP=9.66D-03 DE=-3.61D-06 OVMax= 1.56D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.53D-05    CP:  9.42D-01  1.25D-01  3.39D-01  9.61D-01  8.84D-01
                    CP:  1.18D+00  1.80D+00  2.42D+00  2.20D+00  2.21D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.00D+00
 E= -2747.58396723872     Delta-E=       -0.000001045521 Rises=F Damp=F
 DIIS: error= 4.53D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58396723872     IErMin=15 ErrMin= 4.53D-06
 ErrMax= 4.53D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.31D-08 BMatP= 1.68D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.184D-07-0.400D-05 0.941D-04 0.144D-03 0.130D-02 0.348D-02
 Coeff-Com: -0.763D-02-0.252D-01-0.303D-02 0.120D+00 0.161D+00-0.276D+00
 Coeff-Com: -0.268D+00 0.394D+00 0.900D+00
 Coeff:     -0.184D-07-0.400D-05 0.941D-04 0.144D-03 0.130D-02 0.348D-02
 Coeff:     -0.763D-02-0.252D-01-0.303D-02 0.120D+00 0.161D+00-0.276D+00
 Coeff:     -0.268D+00 0.394D+00 0.900D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.07D-05 MaxDP=1.35D-03 DE=-1.05D-06 OVMax= 3.11D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.05D-06    CP:  9.41D-01  1.25D-01  3.39D-01  9.60D-01  8.84D-01
                    CP:  1.18D+00  1.80D+00  2.43D+00  2.21D+00  2.23D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.16D+00  1.24D+00
 E= -2747.58396729814     Delta-E=       -0.000000059422 Rises=F Damp=F
 DIIS: error= 2.72D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58396729814     IErMin=16 ErrMin= 2.72D-06
 ErrMax= 2.72D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.19D-08 BMatP= 4.31D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.664D-07-0.178D-05 0.404D-04-0.421D-04-0.181D-03-0.392D-04
 Coeff-Com:  0.602D-03 0.175D-02-0.857D-02-0.239D-01 0.542D-01 0.103D+00
 Coeff-Com: -0.150D+00-0.154D+00 0.407D+00 0.769D+00
 Coeff:     -0.664D-07-0.178D-05 0.404D-04-0.421D-04-0.181D-03-0.392D-04
 Coeff:      0.602D-03 0.175D-02-0.857D-02-0.239D-01 0.542D-01 0.103D+00
 Coeff:     -0.150D+00-0.154D+00 0.407D+00 0.769D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.77D-06 MaxDP=4.48D-04 DE=-5.94D-08 OVMax= 8.17D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  9.03D-07    CP:  9.41D-01  1.25D-01  3.39D-01  9.60D-01  8.83D-01
                    CP:  1.18D+00  1.80D+00  2.44D+00  2.21D+00  2.23D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.21D+00  1.31D+00
                    CP:  1.28D+00
 E= -2747.58396730900     Delta-E=       -0.000000010853 Rises=F Damp=F
 DIIS: error= 2.03D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58396730900     IErMin=17 ErrMin= 2.03D-06
 ErrMax= 2.03D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.61D-09 BMatP= 1.19D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.136D-06 0.925D-06-0.182D-04-0.279D-04-0.378D-03-0.911D-03
 Coeff-Com:  0.236D-02 0.756D-02-0.108D-02-0.398D-01-0.319D-01 0.104D+00
 Coeff-Com:  0.407D-01-0.156D+00-0.166D+00 0.208D+00 0.103D+01
 Coeff:     -0.136D-06 0.925D-06-0.182D-04-0.279D-04-0.378D-03-0.911D-03
 Coeff:      0.236D-02 0.756D-02-0.108D-02-0.398D-01-0.319D-01 0.104D+00
 Coeff:      0.407D-01-0.156D+00-0.166D+00 0.208D+00 0.103D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.94D-06 MaxDP=5.50D-04 DE=-1.09D-08 OVMax= 5.02D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  6.71D-07    CP:  9.41D-01  1.25D-01  3.38D-01  9.60D-01  8.83D-01
                    CP:  1.17D+00  1.80D+00  2.44D+00  2.22D+00  2.23D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.24D+00  1.34D+00
                    CP:  1.42D+00  1.57D+00
 E= -2747.58396731495     Delta-E=       -0.000000005951 Rises=F Damp=F
 DIIS: error= 1.69D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58396731495     IErMin=18 ErrMin= 1.69D-06
 ErrMax= 1.69D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.92D-09 BMatP= 3.61D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.497D-07 0.119D-05-0.222D-04 0.366D-05-0.740D-04-0.293D-03
 Coeff-Com:  0.628D-03 0.198D-02 0.233D-02-0.629D-02-0.264D-01 0.184D-02
 Coeff-Com:  0.569D-01 0.216D-02-0.178D+00-0.183D+00 0.310D+00 0.102D+01
 Coeff:      0.497D-07 0.119D-05-0.222D-04 0.366D-05-0.740D-04-0.293D-03
 Coeff:      0.628D-03 0.198D-02 0.233D-02-0.629D-02-0.264D-01 0.184D-02
 Coeff:      0.569D-01 0.216D-02-0.178D+00-0.183D+00 0.310D+00 0.102D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.04D-06 MaxDP=2.62D-04 DE=-5.95D-09 OVMax= 4.00D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.55D-07    CP:  9.41D-01  1.25D-01  3.38D-01  9.60D-01  8.83D-01
                    CP:  1.17D+00  1.80D+00  2.44D+00  2.22D+00  2.24D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.25D+00  1.36D+00
                    CP:  1.50D+00  1.90D+00  1.43D+00
 E= -2747.58396731885     Delta-E=       -0.000000003898 Rises=F Damp=F
 DIIS: error= 1.40D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58396731885     IErMin=19 ErrMin= 1.40D-06
 ErrMax= 1.40D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.10D-09 BMatP= 1.92D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.130D-06-0.309D-06 0.559D-05 0.126D-04 0.221D-03 0.525D-03
 Coeff-Com: -0.142D-02-0.457D-02 0.113D-02 0.240D-01 0.159D-01-0.664D-01
 Coeff-Com: -0.159D-01 0.103D+00 0.716D-01-0.180D+00-0.612D+00 0.178D+00
 Coeff-Com:  0.149D+01
 Coeff:      0.130D-06-0.309D-06 0.559D-05 0.126D-04 0.221D-03 0.525D-03
 Coeff:     -0.142D-02-0.457D-02 0.113D-02 0.240D-01 0.159D-01-0.664D-01
 Coeff:     -0.159D-01 0.103D+00 0.716D-01-0.180D+00-0.612D+00 0.178D+00
 Coeff:      0.149D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.20D-06 MaxDP=3.06D-04 DE=-3.90D-09 OVMax= 5.49D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.54D-07    CP:  9.41D-01  1.25D-01  3.38D-01  9.60D-01  8.83D-01
                    CP:  1.17D+00  1.80D+00  2.45D+00  2.22D+00  2.24D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.27D+00  1.38D+00
                    CP:  1.59D+00  2.16D+00  2.04D+00  2.30D+00
 E= -2747.58396732292     Delta-E=       -0.000000004074 Rises=F Damp=F
 DIIS: error= 9.72D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58396732292     IErMin=20 ErrMin= 9.72D-07
 ErrMax= 9.72D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.44D-10 BMatP= 1.10D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.236D-07-0.864D-06 0.164D-04-0.768D-06 0.460D-04 0.160D-03
 Coeff-Com: -0.437D-03-0.120D-02-0.138D-02 0.416D-02 0.159D-01-0.169D-02
 Coeff-Com: -0.344D-01-0.209D-02 0.114D+00 0.115D+00-0.212D+00-0.695D+00
 Coeff-Com:  0.733D-01 0.163D+01
 Coeff:      0.236D-07-0.864D-06 0.164D-04-0.768D-06 0.460D-04 0.160D-03
 Coeff:     -0.437D-03-0.120D-02-0.138D-02 0.416D-02 0.159D-01-0.169D-02
 Coeff:     -0.344D-01-0.209D-02 0.114D+00 0.115D+00-0.212D+00-0.695D+00
 Coeff:      0.733D-01 0.163D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.78D-06 MaxDP=3.72D-04 DE=-4.07D-09 OVMax= 6.09D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58396732556     Delta-E=       -0.000000002639 Rises=F Damp=F
 DIIS: error= 4.77D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58396732556     IErMin=20 ErrMin= 4.77D-07
 ErrMax= 4.77D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.79D-10 BMatP= 5.44D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.511D-07 0.127D-05 0.270D-05-0.783D-04-0.229D-03 0.544D-03
 Coeff-Com:  0.190D-02-0.558D-03-0.961D-02-0.510D-02 0.281D-01 0.295D-02
 Coeff-Com: -0.464D-01-0.153D-01 0.105D+00 0.246D+00-0.193D+00-0.682D+00
 Coeff-Com:  0.229D+00 0.134D+01
 Coeff:     -0.511D-07 0.127D-05 0.270D-05-0.783D-04-0.229D-03 0.544D-03
 Coeff:      0.190D-02-0.558D-03-0.961D-02-0.510D-02 0.281D-01 0.295D-02
 Coeff:     -0.464D-01-0.153D-01 0.105D+00 0.246D+00-0.193D+00-0.682D+00
 Coeff:      0.229D+00 0.134D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.50D-06 MaxDP=1.83D-04 DE=-2.64D-09 OVMax= 3.95D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  9.29D-07    CP:  1.00D+00
 E= -2747.58396732627     Delta-E=       -0.000000000710 Rises=F Damp=F
 DIIS: error= 1.69D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58396732627     IErMin=20 ErrMin= 1.69D-07
 ErrMax= 1.69D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.46D-11 BMatP= 1.79D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.244D-07-0.508D-05 0.764D-05 0.667D-04 0.301D-04-0.260D-03
 Coeff-Com: -0.605D-04 0.757D-03 0.991D-03-0.238D-02 0.356D-04 0.367D-02
 Coeff-Com: -0.879D-02-0.126D-01 0.221D-01 0.116D+00-0.224D-01-0.339D+00
 Coeff-Com:  0.608D-01 0.118D+01
 Coeff:     -0.244D-07-0.508D-05 0.764D-05 0.667D-04 0.301D-04-0.260D-03
 Coeff:     -0.605D-04 0.757D-03 0.991D-03-0.238D-02 0.356D-04 0.367D-02
 Coeff:     -0.879D-02-0.126D-01 0.221D-01 0.116D+00-0.224D-01-0.339D+00
 Coeff:      0.608D-01 0.118D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.29D-07 MaxDP=3.87D-05 DE=-7.10D-10 OVMax= 1.42D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.36D-07    CP:  1.00D+00  1.23D+00
 E= -2747.58396732645     Delta-E=       -0.000000000178 Rises=F Damp=F
 DIIS: error= 7.07D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58396732645     IErMin=20 ErrMin= 7.07D-08
 ErrMax= 7.07D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.31D-11 BMatP= 4.46D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.474D-05 0.220D-04 0.995D-04-0.169D-03-0.705D-03 0.442D-04
 Coeff-Com:  0.315D-02 0.230D-02-0.880D-02-0.217D-02 0.151D-01 0.682D-02
 Coeff-Com: -0.358D-01-0.838D-01 0.728D-01 0.242D+00-0.112D+00-0.490D+00
 Coeff-Com:  0.132D+00 0.126D+01
 Coeff:     -0.474D-05 0.220D-04 0.995D-04-0.169D-03-0.705D-03 0.442D-04
 Coeff:      0.315D-02 0.230D-02-0.880D-02-0.217D-02 0.151D-01 0.682D-02
 Coeff:     -0.358D-01-0.838D-01 0.728D-01 0.242D+00-0.112D+00-0.490D+00
 Coeff:      0.132D+00 0.126D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.74D-07 MaxDP=4.28D-05 DE=-1.78D-10 OVMax= 6.50D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  9.24D-08    CP:  1.00D+00  1.39D+00  1.38D+00
 E= -2747.58396732644     Delta-E=        0.000000000013 Rises=F Damp=F
 DIIS: error= 2.43D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58396732645     IErMin=20 ErrMin= 2.43D-08
 ErrMax= 2.43D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.96D-12 BMatP= 1.31D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.634D-05 0.222D-04-0.690D-04-0.195D-03 0.157D-04 0.910D-03
 Coeff-Com:  0.609D-03-0.238D-02-0.769D-03 0.402D-02 0.440D-02-0.960D-02
 Coeff-Com: -0.316D-01 0.123D-03 0.880D-01 0.272D-01-0.182D+00-0.173D+00
 Coeff-Com:  0.433D+00 0.842D+00
 Coeff:      0.634D-05 0.222D-04-0.690D-04-0.195D-03 0.157D-04 0.910D-03
 Coeff:      0.609D-03-0.238D-02-0.769D-03 0.402D-02 0.440D-02-0.960D-02
 Coeff:     -0.316D-01 0.123D-03 0.880D-01 0.272D-01-0.182D+00-0.173D+00
 Coeff:      0.433D+00 0.842D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.59D-08 MaxDP=1.21D-05 DE= 1.27D-11 OVMax= 1.29D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.65D-08    CP:  1.00D+00  1.44D+00  1.40D+00  1.25D+00
 E= -2747.58396732645     Delta-E=       -0.000000000011 Rises=F Damp=F
 DIIS: error= 1.16D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58396732645     IErMin=20 ErrMin= 1.16D-08
 ErrMax= 1.16D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.25D-13 BMatP= 2.96D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.433D-05-0.329D-05 0.139D-04 0.287D-04-0.551D-05-0.246D-03
 Coeff-Com: -0.445D-04 0.552D-03-0.281D-03-0.720D-03 0.296D-03 0.290D-02
 Coeff-Com: -0.522D-02-0.749D-02 0.151D-01 0.251D-01-0.595D-01-0.126D+00
 Coeff-Com:  0.252D+00 0.904D+00
 Coeff:     -0.433D-05-0.329D-05 0.139D-04 0.287D-04-0.551D-05-0.246D-03
 Coeff:     -0.445D-04 0.552D-03-0.281D-03-0.720D-03 0.296D-03 0.290D-02
 Coeff:     -0.522D-02-0.749D-02 0.151D-01 0.251D-01-0.595D-01-0.126D+00
 Coeff:      0.252D+00 0.904D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.56D-08 MaxDP=4.75D-06 DE=-1.09D-11 OVMax= 4.33D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.65D-08    CP:  1.00D+00  1.46D+00  1.33D+00  1.23D+00  1.82D+00
 E= -2747.58396732639     Delta-E=        0.000000000051 Rises=F Damp=F
 DIIS: error= 9.98D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58396732645     IErMin=20 ErrMin= 9.98D-09
 ErrMax= 9.98D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.07D-13 BMatP= 6.25D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.902D-05 0.157D-04-0.928D-05-0.102D-03-0.146D-04 0.266D-03
 Coeff-Com:  0.618D-04-0.488D-03-0.908D-03 0.125D-02 0.534D-02 0.109D-02
 Coeff-Com: -0.139D-01-0.623D-02 0.280D-01 0.333D-01-0.746D-01-0.145D+00
 Coeff-Com:  0.314D-01 0.114D+01
 Coeff:      0.902D-05 0.157D-04-0.928D-05-0.102D-03-0.146D-04 0.266D-03
 Coeff:      0.618D-04-0.488D-03-0.908D-03 0.125D-02 0.534D-02 0.109D-02
 Coeff:     -0.139D-01-0.623D-02 0.280D-01 0.333D-01-0.746D-01-0.145D+00
 Coeff:      0.314D-01 0.114D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.62D-08 MaxDP=4.01D-06 DE= 5.09D-11 OVMax= 1.82D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  7.99D-09    CP:  1.00D+00  1.47D+00  1.28D+00  1.25D+00  2.06D+00
                    CP:  9.14D-01
 E= -2747.58396732639     Delta-E=        0.000000000009 Rises=F Damp=F
 DIIS: error= 8.40D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58396732645     IErMin=20 ErrMin= 8.40D-09
 ErrMax= 8.40D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.86D-14 BMatP= 1.07D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.271D-05 0.642D-05 0.170D-04 0.288D-04-0.463D-04-0.754D-04
 Coeff-Com:  0.632D-04 0.824D-04 0.384D-03 0.355D-03-0.264D-03-0.263D-02
 Coeff-Com: -0.103D-02 0.537D-02 0.145D-01-0.909D-02-0.773D-01-0.106D+00
 Coeff-Com:  0.360D+00 0.816D+00
 Coeff:      0.271D-05 0.642D-05 0.170D-04 0.288D-04-0.463D-04-0.754D-04
 Coeff:      0.632D-04 0.824D-04 0.384D-03 0.355D-03-0.264D-03-0.263D-02
 Coeff:     -0.103D-02 0.537D-02 0.145D-01-0.909D-02-0.773D-01-0.106D+00
 Coeff:      0.360D+00 0.816D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.18D-09 MaxDP=7.11D-07 DE= 9.09D-12 OVMax= 8.21D-08

 Error on total polarization charges =  0.01498
 SCF Done:  E(UBHandHLYP) =  -2747.58396733     A.U. after   27 cycles
            NFock= 27  Conv=0.52D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739290573698D+03 PE=-9.683272173830D+03 EE= 2.608123486990D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Mon Jul 26 19:40:25 2021, MaxMem=  4294967296 cpu:      3967.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13457961D+03


 **** Warning!!: The largest beta MO coefficient is  0.12503811D+03

 Leave Link  801 at Mon Jul 26 19:40:25 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 19:40:27 2021, MaxMem=  4294967296 cpu:        24.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 19:40:27 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     257
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 19:45:02 2021, MaxMem=  4294967296 cpu:      4349.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.08D+02 2.60D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.87D+00 5.62D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.66D-01 1.66D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.63D-03 6.50D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.80D-05 7.36D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.94D-07 4.64D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.71D-09 4.42D-06.
     27 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.66D-11 4.47D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.69D-13 3.05D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.34D-15 3.97D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 3.65D-15 6.24D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   620 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      154.72 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 20:03:14 2021, MaxMem=  4294967296 cpu:     17404.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     257
 Leave Link  701 at Mon Jul 26 20:03:29 2021, MaxMem=  4294967296 cpu:       217.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 20:03:29 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 20:07:10 2021, MaxMem=  4294967296 cpu:      3511.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.37074407D+00-3.98862680D+00-7.76920332D-01
 Polarizability= 1.62537309D+02 1.30026346D+00 1.61454354D+02
                -7.62765947D+00 4.06002678D+00 1.40171918D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000947899   -0.000547103    0.001503660
      2        6          -0.006042024   -0.008144411   -0.004462421
      3        6           0.003728981    0.003985904    0.002821986
      4        1          -0.000341389   -0.000658726   -0.000799150
      5        1           0.000274317   -0.000379481    0.000227462
      6        1          -0.000569616    0.000294936   -0.000077986
      7        7           0.001483016    0.004532470   -0.002797033
      8        1           0.000984660   -0.000416976   -0.002687572
      9        1          -0.000831543    0.000053393    0.000633748
     10        1           0.000648736   -0.000840627    0.000433675
     11        8          -0.000172425    0.000014562    0.001198968
     12        1           0.000418134    0.000256640    0.000218079
     13        8           0.002095488   -0.002955462    0.003941974
     14        1          -0.000102891   -0.000443507   -0.000934935
     15        6          -0.007997760    0.001864177   -0.004281448
     16        8           0.000437522   -0.001003121   -0.002255194
     17        1          -0.001692127    0.000304831    0.002286010
     18        1          -0.001166891    0.001367377    0.000664800
     19        1           0.000201356   -0.000392197    0.001479666
     20        6          -0.003123619    0.003182021   -0.000881283
     21        1           0.002509895   -0.000059278   -0.000135972
     22        7          -0.001533347    0.001898304   -0.003629889
     23        6           0.010608624   -0.006114015    0.004677683
     24        1          -0.000557334    0.000689877   -0.000449509
     25        8           0.000220828   -0.001574747    0.000219851
     26        1           0.001006190   -0.001952246    0.004340563
     27       29          -0.001199507    0.003878207   -0.000327064
     28       17          -0.000235176    0.003159195   -0.000928668
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.010608624 RMS     0.002711555
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jul 26 20:07:11 2021, MaxMem=  4294967296 cpu:        10.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.015779856 RMS     0.002745271
 Search for a local minimum.
 Step number   9 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .27453D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.42D-02 DEPred=-2.56D-02 R= 9.48D-01
 TightC=F SS=  1.41D+00  RLast= 1.13D+00 DXNew= 1.2000D+00 3.3784D+00
 Trust test= 9.48D-01 RLast= 1.13D+00 DXMaxT set to 1.20D+00
 ITU=  1  1  0 -1  0  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00226   0.00051   0.00176   0.00268   0.00384
     Eigenvalues ---    0.00437   0.00573   0.01262   0.01538   0.02040
     Eigenvalues ---    0.02057   0.02234   0.02250   0.02871   0.03151
     Eigenvalues ---    0.03574   0.03747   0.04056   0.04162   0.04578
     Eigenvalues ---    0.04731   0.04748   0.04842   0.04941   0.05475
     Eigenvalues ---    0.05769   0.05843   0.06206   0.06459   0.06629
     Eigenvalues ---    0.07177   0.07408   0.08019   0.08614   0.09279
     Eigenvalues ---    0.09913   0.10102   0.10169   0.11435   0.12720
     Eigenvalues ---    0.13214   0.13973   0.15725   0.15826   0.16354
     Eigenvalues ---    0.16432   0.16614   0.18131   0.18782   0.21308
     Eigenvalues ---    0.24918   0.25830   0.26111   0.26384   0.31459
     Eigenvalues ---    0.31915   0.33001   0.33894   0.34161   0.36128
     Eigenvalues ---    0.36199   0.36267   0.36580   0.36686   0.37151
     Eigenvalues ---    0.37185   0.38214   0.46821   0.47080   0.47519
     Eigenvalues ---    0.48032   0.51194   0.51954   0.55280   0.55395
     Eigenvalues ---    0.80188   0.86944   0.94683
 Eigenvalue     1 is  -2.26D-03 should be greater than     0.000000 Eigenvector:
                          D12       D14       D13       D9        D11
   1                    0.33972   0.33817   0.33499   0.33347   0.33192
                          D15       D17       D10       D16       D23
   1                    0.33142   0.32987   0.32874   0.32669  -0.02216
 RFO step:  Lambda=-6.84256690D-03 EMin=-2.26100820D-03
 Quintic linear search produced a step of  0.32359.
 Iteration  1 RMS(Cart)=  0.20574878 RMS(Int)=  0.04377386
 Iteration  2 RMS(Cart)=  0.05347926 RMS(Int)=  0.00423513
 Iteration  3 RMS(Cart)=  0.00365930 RMS(Int)=  0.00235023
 Iteration  4 RMS(Cart)=  0.00001767 RMS(Int)=  0.00235019
 Iteration  5 RMS(Cart)=  0.00000001 RMS(Int)=  0.00235019
 ITry= 1 IFail=0 DXMaxC= 9.46D-01 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.84331   0.00641   0.01067   0.00366   0.01433   2.85765
    R2        2.46696   0.00066  -0.00101   0.00414   0.00313   2.47009
    R3        2.29676  -0.00137  -0.00106  -0.00015  -0.00122   2.29554
    R4        2.88950   0.00090  -0.00114   0.00250   0.00137   2.89087
    R5        2.76943   0.00859   0.00340   0.00620   0.00961   2.77904
    R6        2.06048   0.00031  -0.00146  -0.00169  -0.00315   2.05733
    R7        2.04993   0.00002  -0.00013  -0.00042  -0.00055   2.04938
    R8        2.04580   0.00021   0.00125   0.00039   0.00164   2.04744
    R9        2.04901  -0.00048  -0.00035   0.00058   0.00023   2.04924
   R10        1.91059  -0.00050  -0.00021  -0.00125  -0.00146   1.90913
   R11        1.91255  -0.00009  -0.00045   0.00033  -0.00012   1.91243
   R12        3.80947   0.00348  -0.00272   0.00888   0.00617   3.81564
   R13        1.82006   0.00009  -0.00003  -0.00014  -0.00016   1.81990
   R14        2.05234  -0.00009   0.00052   0.00002   0.00054   2.05288
   R15        2.04635   0.00038   0.00030   0.00203   0.00233   2.04868
   R16        2.04857  -0.00012  -0.00075  -0.00073  -0.00148   2.04710
   R17        2.85289   0.00281  -0.00223   0.01315   0.00794   2.86084
   R18        3.97923   0.00312   0.01665   0.06173   0.08089   4.06012
   R19        2.31253   0.00266  -0.00174   0.00053  -0.00155   2.31098
   R20        3.94615   0.00202  -0.00438   0.03212   0.02533   3.97148
   R21        1.91322   0.00005  -0.00032  -0.00014  -0.00046   1.91276
   R22        2.84179   0.00132   0.00885   0.00405   0.01482   2.85661
   R23        2.44670   0.00093  -0.00091   0.00498   0.00406   2.45077
   R24        1.90811   0.00000   0.00001   0.00083   0.00084   1.90895
   R25        2.77080   0.00242  -0.00292   0.00753   0.00711   2.77791
   R26        3.82930   0.00072   0.00053  -0.02041  -0.02043   3.80887
   R27        2.05524   0.00168  -0.01279   0.01456   0.00096   2.05620
   R28        1.82220  -0.00007   0.00003  -0.00046  -0.00043   1.82177
   R29        4.28751   0.00257   0.00255   0.01355   0.01610   4.30362
    A1        2.00395  -0.00214   0.00190  -0.01308  -0.01140   1.99254
    A2        2.11851   0.00701   0.00017   0.01940   0.01935   2.13786
    A3        2.15705  -0.00483  -0.00061  -0.00512  -0.00597   2.15108
    A4        2.05412  -0.00706  -0.03354  -0.01159  -0.05023   2.00388
    A5        1.87983   0.01179  -0.01631   0.01685  -0.00840   1.87143
    A6        1.75071   0.00029   0.04243   0.00211   0.04715   1.79786
    A7        2.02297  -0.00701  -0.01387  -0.00326  -0.02487   1.99809
    A8        1.89170   0.00304   0.03032  -0.00398   0.02934   1.92104
    A9        1.83211   0.00048   0.02121   0.00119   0.02338   1.85549
   A10        1.91665   0.00039   0.00171  -0.00652  -0.00482   1.91183
   A11        1.93010   0.00026   0.00023   0.00141   0.00163   1.93173
   A12        1.95694  -0.00064   0.00017   0.00141   0.00158   1.95851
   A13        1.88921  -0.00041  -0.00382  -0.00248  -0.00631   1.88290
   A14        1.87835   0.00036   0.00425   0.00553   0.00976   1.88812
   A15        1.89060   0.00004  -0.00261   0.00069  -0.00193   1.88868
   A16        1.90486  -0.00549   0.00891  -0.01005  -0.00118   1.90367
   A17        1.94269  -0.00373  -0.00669  -0.00216  -0.00900   1.93369
   A18        1.92927   0.01578  -0.01119   0.04350   0.03207   1.96134
   A19        1.84963   0.00251   0.00485   0.00095   0.00582   1.85545
   A20        1.96169  -0.00482   0.01151  -0.01442  -0.00305   1.95864
   A21        1.87454  -0.00498  -0.00637  -0.02003  -0.02675   1.84779
   A22        1.92552   0.00030   0.00104  -0.00018   0.00085   1.92637
   A23        1.90019  -0.00035  -0.00302   0.00062  -0.00279   1.89740
   A24        1.88873  -0.00011   0.00557   0.00001   0.00489   1.89362
   A25        1.95018  -0.00066  -0.01257  -0.00062  -0.00904   1.94114
   A26        2.39811  -0.00020  -0.01711   0.02863   0.00670   2.40481
   A27        1.89352  -0.00057   0.00004  -0.00098  -0.00051   1.89302
   A28        1.90593   0.00066   0.00467  -0.00265   0.00004   1.90597
   A29        1.47092   0.00099   0.01633   0.03959   0.05802   1.52893
   A30        1.92430   0.00100   0.00561   0.00360   0.00747   1.93177
   A31        1.83472   0.00020   0.00253  -0.05645  -0.05213   1.78259
   A32        1.95005  -0.00015   0.00139  -0.00043  -0.00004   1.95001
   A33        2.07883   0.00060   0.00082   0.01818   0.02193   2.10076
   A34        2.15461  -0.00044   0.00014  -0.00472  -0.00629   2.14832
   A35        2.04717  -0.00008  -0.00021  -0.01223  -0.01415   2.03303
   A36        1.85745   0.00008   0.00143  -0.00612  -0.00430   1.85315
   A37        1.93751  -0.00092  -0.00580  -0.00972  -0.01559   1.92192
   A38        1.89501  -0.00035  -0.00658   0.00075  -0.00722   1.88779
   A39        1.92967   0.00014   0.00331  -0.00006   0.00125   1.93093
   A40        2.00519  -0.00055   0.00488  -0.02649  -0.02288   1.98231
   A41        1.84003   0.00151   0.00228   0.04107   0.04703   1.88706
   A42        2.09110  -0.00094  -0.03713  -0.01272  -0.05922   2.03188
   A43        2.05421  -0.00003  -0.01504  -0.02138  -0.04903   2.00518
   A44        1.84899  -0.00154  -0.00889   0.00091  -0.01611   1.83288
   A45        1.72999   0.00196   0.04718   0.01624   0.06483   1.79483
   A46        1.82230   0.00181   0.03336  -0.00205   0.03318   1.85548
   A47        1.93938  -0.00014   0.00106  -0.00328  -0.00222   1.93715
   A48        1.55647   0.00046  -0.00595   0.01471   0.01011   1.56658
   A49        1.67597  -0.00085  -0.00809  -0.01136  -0.01904   1.65693
   A50        1.37499  -0.00031   0.00169  -0.00225  -0.00286   1.37214
   A51        2.83178  -0.00130   0.03090  -0.02446   0.00536   2.83714
   A52        1.71050  -0.00004   0.00298  -0.01568  -0.01041   1.70008
   A53        2.93146   0.00015  -0.00426   0.01246   0.00725   2.93872
   A54        2.99190   0.00291   0.01852   0.05732   0.07597   3.06787
    D1       -0.41899  -0.00131  -0.04522  -0.04775  -0.09076  -0.50975
    D2       -2.74513   0.00350   0.04503  -0.04937  -0.00588  -2.75101
    D3        1.62702  -0.00074   0.00883  -0.05668  -0.04835   1.57867
    D4        2.81149  -0.00154  -0.05926  -0.06184  -0.11900   2.69249
    D5        0.48535   0.00327   0.03099  -0.06346  -0.03413   0.45123
    D6       -1.42568  -0.00097  -0.00521  -0.07077  -0.07659  -1.50228
    D7       -3.02103  -0.00089  -0.01567  -0.02448  -0.03997  -3.06100
    D8        0.02946   0.00003  -0.00122  -0.00865  -0.01004   0.01942
    D9       -2.33231  -0.00207   0.01855  -0.33728  -0.32064  -2.65295
   D10        1.86706  -0.00197   0.02205  -0.33097  -0.31082   1.55624
   D11       -0.24500  -0.00177   0.02511  -0.33379  -0.31059  -0.55559
   D12       -0.07118   0.00112  -0.08031  -0.32700  -0.40566  -0.47685
   D13       -2.15500   0.00122  -0.07681  -0.32069  -0.39584  -2.55084
   D14        2.01613   0.00142  -0.07375  -0.32351  -0.39561   1.62052
   D15        1.98225  -0.00049  -0.04043  -0.33041  -0.37058   1.61168
   D16       -0.10156  -0.00039  -0.03692  -0.32409  -0.36076  -0.46232
   D17       -2.21362  -0.00019  -0.03387  -0.32692  -0.36052  -2.57415
   D18       -2.83497  -0.00376  -0.03077   0.06734   0.03664  -2.79832
   D19        1.41280  -0.00130  -0.03831   0.07358   0.03549   1.44828
   D20       -0.66891  -0.00301  -0.01748   0.07151   0.05409  -0.61482
   D21        1.10564   0.00120   0.06442   0.07040   0.13462   1.24026
   D22       -0.92978   0.00367   0.05688   0.07663   0.13347  -0.79632
   D23       -3.01149   0.00196   0.07771   0.07456   0.15207  -2.85942
   D24       -0.98056   0.00113   0.01960   0.07645   0.09602  -0.88454
   D25       -3.01599   0.00360   0.01205   0.08268   0.09487  -2.92112
   D26        1.18549   0.00189   0.03288   0.08061   0.11347   1.29897
   D27       -1.19804   0.00089   0.00300   0.07258   0.07537  -1.12267
   D28        2.24038   0.00236  -0.02505   0.09697   0.07215   2.31253
   D29        0.93502   0.00183   0.01465   0.08095   0.09537   1.03039
   D30       -1.90974   0.00331  -0.01339   0.10534   0.09215  -1.81759
   D31        2.96269  -0.00084   0.02303   0.06186   0.08468   3.04737
   D32        0.11793   0.00064  -0.00502   0.08625   0.08146   0.19939
   D33       -1.63630   0.00292   0.06400   0.16226   0.22233  -1.41398
   D34        0.65298  -0.00079  -0.04161   0.12245   0.08550   0.73848
   D35        2.54370   0.00334   0.07278   0.16366   0.23149   2.77519
   D36       -1.45021  -0.00038  -0.03283   0.12384   0.09467  -1.35554
   D37        0.46484   0.00302   0.06668   0.16432   0.22755   0.69239
   D38        2.75412  -0.00069  -0.03892   0.12450   0.09072   2.84484
   D39       -0.01713  -0.00059  -0.03474   0.03267  -0.00263  -0.01976
   D40       -3.07947  -0.00179  -0.04442   0.01435  -0.03020  -3.10966
   D41        2.63259   0.00331   0.04080   0.06509   0.10583   2.73843
   D42       -0.35931   0.00040   0.02228   0.00776   0.02987  -0.32944
   D43       -1.77552   0.00063   0.02747   0.05068   0.07865  -1.69687
   D44        2.92622  -0.00296  -0.06508  -0.12244  -0.18422   2.74200
   D45        0.55053  -0.00024   0.03018  -0.07791  -0.04783   0.50270
   D46       -1.33333  -0.00248  -0.01936  -0.08168  -0.10234  -1.43567
   D47       -0.28978  -0.00186  -0.05597  -0.10500  -0.15819  -0.44797
   D48       -2.66546   0.00086   0.03929  -0.06048  -0.02180  -2.68727
   D49        1.73386  -0.00137  -0.01025  -0.06424  -0.07631   1.65755
   D50        0.05427  -0.00024  -0.01492  -0.00851  -0.02382   0.03045
   D51       -3.00941  -0.00145  -0.02450  -0.02781  -0.05192  -3.06132
   D52       -1.12903   0.00313   0.08200   0.12323   0.20575  -0.92329
   D53        1.26575   0.00003  -0.01805   0.08402   0.06623   1.33199
   D54        3.08263   0.00230   0.04170   0.10135   0.14394  -3.05661
   D55        0.92830   0.00275   0.08226   0.10949   0.19157   1.11987
   D56       -2.96010  -0.00035  -0.01778   0.07028   0.05206  -2.90804
   D57       -1.14322   0.00193   0.04197   0.08761   0.12977  -1.01346
   D58        3.10537   0.00314   0.09152   0.10367   0.19540  -2.98242
   D59       -0.78303   0.00003  -0.00853   0.06445   0.05588  -0.72715
   D60        1.03384   0.00231   0.05123   0.08178   0.13360   1.16744
   D61       -1.44902   0.00070   0.00667  -0.04879  -0.04147  -1.49048
   D62        1.38347  -0.00059   0.03765  -0.07035  -0.03293   1.35054
   D63        2.75730   0.00119   0.00637  -0.02453  -0.01690   2.74040
   D64       -0.69340  -0.00009   0.03735  -0.04609  -0.00837  -0.70176
   D65        0.62829   0.00027  -0.00225  -0.03770  -0.03792   0.59037
   D66       -2.82241  -0.00102   0.02873  -0.05926  -0.02938  -2.85179
         Item               Value     Threshold  Converged?
 Maximum Force            0.015780     0.000450     NO 
 RMS     Force            0.002745     0.000300     NO 
 Maximum Displacement     0.946049     0.001800     NO 
 RMS     Displacement     0.209845     0.001200     NO 
 Predicted change in Energy=-1.027013D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 20:07:17 2021, MaxMem=  4294967296 cpu:        76.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.985463   -1.237166    0.620850
      2          6           0        2.181791   -1.091447   -0.871455
      3          6           0        3.601800   -1.377828   -1.363174
      4          1           0        3.794278   -0.809685   -2.266654
      5          1           0        3.720315   -2.428575   -1.599331
      6          1           0        4.352276   -1.108915   -0.628044
      7          7           0        1.659726    0.229528   -1.252439
      8          1           0        1.489278   -1.824085   -1.282453
      9          1           0        1.473859    0.237193   -2.245434
     10          1           0        2.350669    0.950237   -1.087059
     11          8           0        2.779758   -2.110333    1.182294
     12          1           0        2.560876   -2.211841    2.114629
     13          8           0        1.117946   -0.640065    1.226239
     14          1           0       -4.272848    0.163885    1.101245
     15          6           0       -3.624273   -0.567702    1.574808
     16          8           0       -1.030398   -0.846819   -1.002067
     17          1           0       -2.351427    1.419083    0.280367
     18          1           0       -3.603499   -0.375270    2.641504
     19          1           0       -4.042216   -1.553788    1.412193
     20          6           0       -1.964915   -1.186129   -0.289975
     21          1           0       -1.625447    1.355189    1.723841
     22          7           0       -1.702458    0.877429    0.837127
     23          6           0       -2.215385   -0.487080    1.026722
     24          1           0       -2.477081   -2.608860   -1.394751
     25          8           0       -2.750158   -2.177570   -0.576959
     26          1           0       -1.520214   -0.984023    1.700319
     27         29           0        0.040324    0.757936   -0.168333
     28         17           0        0.795999    2.853752    0.303841
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.512202   0.000000
     3  C    2.562944   1.529780   0.000000
     4  H    3.433981   2.150833   1.084486   0.000000
     5  H    3.059145   2.164434   1.083460   1.752597   0.000000
     6  H    2.679176   2.184161   1.084409   1.756685   1.756211
     7  N    2.401356   1.470604   2.523392   2.581649   3.381106
     8  H    2.052617   1.088693   2.160651   2.703828   2.333098
     9  H    3.263595   2.038202   2.813327   2.545731   3.545466
    10  H    2.799118   2.059970   2.657340   2.563743   3.681674
    11  O    1.307113   2.369299   2.773395   3.823111   2.953533
    12  H    1.874158   3.211805   3.724811   4.762664   3.896765
    13  O    1.214748   2.394960   3.663179   4.403615   4.237327
    14  H    6.431188   6.865112   8.394064   8.795971   8.826359
    15  C    5.729517   6.322095   7.842460   8.357648   8.214681
    16  O    3.446977   3.224137   4.676497   4.987791   5.042613
    17  H    5.097078   5.308438   6.779738   7.016011   7.429925
    18  H    6.005199   6.806127   8.304150   8.888523   8.708559
    19  H    6.087643   6.645831   8.134163   8.688973   8.372062
    20  C    4.054343   4.188347   5.672461   6.100596   5.964891
    21  H    4.579909   5.216958   6.657564   7.069947   7.344216
    22  N    4.256647   4.677938   6.169494   6.534058   6.802386
    23  C    4.286547   4.827369   6.351746   6.860499   6.774813
    24  H    5.085125   4.927623   6.202357   6.582339   6.203392
    25  O    4.974456   5.058706   6.450201   6.896073   6.555553
    26  H    3.676834   4.508924   5.981229   6.634086   6.359053
    27  Cu   2.895999   2.915558   4.321255   4.577397   5.073849
    28  Cl   4.272111   4.343539   5.343943   5.386826   6.330613
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.071014   0.000000
     8  H    3.022660   2.060894   0.000000
     9  H    3.565563   1.010269   2.275179   0.000000
    10  H    2.908133   1.012015   2.911535   1.618350   0.000000
    11  O    2.598648   3.557717   2.796829   4.354947   3.834210
    12  H    3.456561   4.255526   3.583133   5.117570   4.504856
    13  O    3.757536   2.682082   2.798809   3.598440   3.065944
    14  H    8.888375   6.382755   6.544932   6.650584   7.019829
    15  C    8.292816   6.045622   5.990897   6.421297   6.714879
    16  O    5.402015   2.908260   2.717063   2.998724   3.829915
    17  H    7.221884   4.455769   5.264177   4.733851   4.919286
    18  H    8.632644   6.574961   6.590363   7.073672   7.149214
    19  H    8.650317   6.541607   6.158864   6.856598   7.306530
    20  C    6.326701   4.008546   3.650130   4.204144   4.880949
    21  H    6.880141   4.573589   5.370950   5.158561   4.886168
    22  N    6.538508   4.011276   4.688067   4.472255   4.487274
    23  C    6.801404   4.552426   4.565567   4.984184   5.232857
    24  H    7.034045   5.018951   4.044810   4.943036   6.005748
    25  O    7.182562   5.069267   4.312249   5.143657   6.005149
    26  H    6.318465   4.505941   4.319685   5.101451   5.147287
    27  Cu   4.721165   2.019149   3.163474   2.576925   2.493738
    28  Cl   5.405390   3.170896   4.987898   3.715464   2.823999
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.963049   0.000000
    13  O    2.219288   2.311225   0.000000
    14  H    7.410660   7.305532   5.451846   0.000000
    15  C    6.598893   6.422668   4.755563   1.086338   0.000000
    16  O    4.570032   4.947153   3.102174   3.994862   3.666930
    17  H    6.292798   6.377996   4.143828   2.437462   2.691287
    18  H    6.773899   6.453689   4.936106   1.763835   1.084113
    19  H    6.848498   6.672876   5.243734   1.760761   1.083276
    20  C    5.053083   5.226565   3.478667   3.014064   2.571641
    21  H    5.631070   5.513775   3.428535   2.969102   2.777594
    22  N    5.397788   5.417713   3.226279   2.680636   2.515144
    23  C    5.254580   5.193362   3.342800   2.159273   1.513890
    24  H    5.875717   6.152592   4.865179   4.140397   3.781621
    25  O    5.803401   5.954234   4.536262   3.258429   2.825925
    26  H    4.475118   4.281878   2.702396   3.041969   2.148521
    27  Cu   4.189948   4.514939   2.249558   4.535215   4.269090
    28  Cl   5.417483   5.661623   3.627841   5.793484   5.732409
                   16         17         18         19         20
    16  O    0.000000
    17  H    2.919600   0.000000
    18  H    4.485401   3.219061   0.000000
    19  H    3.924221   3.602466   1.758574   0.000000
    20  C    1.222918   2.694775   3.454855   2.710670   0.000000
    21  H    3.554363   1.617017   2.783754   3.794740   3.260214
    22  N    2.609086   1.012191   2.904994   3.422863   2.365906
    23  C    2.376887   2.051587   2.132342   2.150295   1.511653
    24  H    2.313414   4.364188   4.748589   3.382567   1.872701
    25  O    2.215669   3.718858   3.786156   2.452599   1.296889
    26  H    2.749843   2.912404   2.365690   2.601566   2.049360
    27  Cu   2.101618   2.521689   4.738859   4.950684   2.795563
    28  Cl   4.328435   3.459063   5.936905   6.638011   4.929088
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.010172   0.000000
    23  C    2.056200   1.470009   0.000000
    24  H    5.115133   4.211357   3.230165   0.000000
    25  O    4.363375   3.525667   2.390717   0.964037   0.000000
    26  H    2.341696   2.059931   1.088094   3.624245   2.850143
    27  Cu   2.590719   2.015568   2.840149   4.379127   4.070745
    28  Cl   3.182058   3.229943   4.555453   6.590782   6.218138
                   26         27         28
    26  H    0.000000
    27  Cu   2.993587   0.000000
    28  Cl   4.695052   2.277375   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 5.71D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.777618   -1.031039    0.964627
      2          6           0        2.232322   -0.981869   -0.476755
      3          6           0        3.723564   -1.249046   -0.688990
      4          1           0        4.059731   -0.738122   -1.584567
      5          1           0        3.907385   -2.308537   -0.821560
      6          1           0        4.324843   -0.902377    0.144213
      7          7           0        1.754601    0.289396   -1.040973
      8          1           0        1.641652   -1.766252   -0.946973
      9          1           0        1.747936    0.221418   -2.048930
     10          1           0        2.387641    1.044819   -0.811253
     11          8           0        2.480333   -1.833340    1.720304
     12          1           0        2.101837   -1.878043    2.604728
     13          8           0        0.802256   -0.425851    1.362155
     14          1           0       -4.498375    0.168143    0.233838
     15          6           0       -3.926817   -0.504474    0.867114
     16          8           0       -0.910532   -0.865511   -1.186676
     17          1           0       -2.492466    1.433492   -0.328693
     18          1           0       -4.100475   -0.238000    1.903520
     19          1           0       -4.285384   -1.514196    0.707812
     20          6           0       -1.948232   -1.188930   -0.626224
     21          1           0       -2.033095    1.496531    1.220420
     22          7           0       -1.939866    0.955998    0.372139
     23          6           0       -2.445335   -0.410093    0.570186
     24          1           0       -2.221645   -2.702670   -1.694327
     25          8           0       -2.645932   -2.226149   -0.971641
     26          1           0       -1.869110   -0.833219    1.390478
     27         29           0       -0.043845    0.831523   -0.300263
     28         17           0        0.565303    2.981447    0.139287
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6234314      0.4038782      0.3045301
 Leave Link  202 at Mon Jul 26 20:07:17 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1580.9208651555 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2139
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.17D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     124
 GePol: Fraction of low-weight points (<1% of avg)   =       5.80%
 GePol: Cavity surface area                          =    292.533 Ang**2
 GePol: Cavity volume                                =    304.229 Ang**3
 Leave Link  301 at Mon Jul 26 20:07:17 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.03D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.85D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 20:07:19 2021, MaxMem=  4294967296 cpu:        24.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 20:07:19 2021, MaxMem=  4294967296 cpu:         3.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30269.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999853   -0.009532    0.004831   -0.013401 Ang=  -1.96 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05429549119    
 Leave Link  401 at Mon Jul 26 20:07:39 2021, MaxMem=  4294967296 cpu:       286.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13725963.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.33D-15 for   2129.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.84D-15 for   1773   1280.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.44D-15 for   2129.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.74D-13 for   1629   1623.
 E= -2747.48650537427    
 DIIS: error= 8.27D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.48650537427     IErMin= 1 ErrMin= 8.27D-02
 ErrMax= 8.27D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D+00 BMatP= 3.43D+00
 IDIUse=3 WtCom= 1.73D-01 WtEn= 8.27D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=6.10D-02 MaxDP=8.63D+00              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.73D-02    CP:  1.26D+00
 E= -2745.18636301307     Delta-E=        2.300142361203 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.70D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.48650537427     IErMin= 2 ErrMin= 6.70D-02
 ErrMax= 6.70D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.90D+01 BMatP= 3.43D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.848D+00 0.152D+00
 Coeff:      0.848D+00 0.152D+00
 Gap=     0.005 Goal=   None    Shift=    0.000
 Gap=     0.592 Goal=   None    Shift=    0.000
 RMSDP=1.15D-01 MaxDP=1.53D+01 DE= 2.30D+00 OVMax= 5.41D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.35D-02    CP:  1.30D+00 -1.96D-01
 E= -2747.38598424379     Delta-E=       -2.199621230725 Rises=F Damp=F
 DIIS: error= 2.60D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 1 EnMin= -2747.48650537427     IErMin= 3 ErrMin= 2.60D-02
 ErrMax= 2.60D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.01D+00 BMatP= 3.43D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.941D-01 0.207D+00 0.699D+00
 Coeff:      0.941D-01 0.207D+00 0.699D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.255 Goal=   None    Shift=    0.000
 RMSDP=3.09D-02 MaxDP=4.51D+00 DE=-2.20D+00 OVMax= 9.74D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  7.29D-03    CP:  1.02D+00  3.06D-02  3.82D-01
 E= -2747.58396760716     Delta-E=       -0.197983363364 Rises=F Damp=F
 DIIS: error= 3.17D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58396760716     IErMin= 4 ErrMin= 3.17D-03
 ErrMax= 3.17D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.35D-02 BMatP= 2.01D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.305D-02 0.244D-01 0.517D-01 0.921D+00
 Coeff:      0.305D-02 0.244D-01 0.517D-01 0.921D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=7.61D-03 MaxDP=1.11D+00 DE=-1.98D-01 OVMax= 4.42D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.44D-03    CP:  9.45D-01  7.14D-02  2.49D-01  1.11D+00
 E= -2747.59073997890     Delta-E=       -0.006772371741 Rises=F Damp=F
 DIIS: error= 1.22D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.59073997890     IErMin= 5 ErrMin= 1.22D-03
 ErrMax= 1.22D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.04D-02 BMatP= 2.35D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.234D-03-0.181D-02 0.631D-02 0.355D+00 0.641D+00
 Coeff:     -0.234D-03-0.181D-02 0.631D-02 0.355D+00 0.641D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.98D-03 MaxDP=2.87D-01 DE=-6.77D-03 OVMax= 1.51D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  7.98D-04    CP:  9.65D-01  6.14D-02  2.71D-01  1.09D+00  9.50D-01
 E= -2747.59294233208     Delta-E=       -0.002202353179 Rises=F Damp=F
 DIIS: error= 9.91D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.59294233208     IErMin= 6 ErrMin= 9.91D-04
 ErrMax= 9.91D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.78D-03 BMatP= 1.04D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.266D-03-0.273D-02 0.218D-01 0.144D-01 0.175D+00 0.792D+00
 Coeff:     -0.266D-03-0.273D-02 0.218D-01 0.144D-01 0.175D+00 0.792D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.74D-03 MaxDP=2.53D-01 DE=-2.20D-03 OVMax= 9.16D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.92D-04    CP:  9.79D-01  4.60D-02  3.05D-01  1.06D+00  8.99D-01
                    CP:  1.35D+00
 E= -2747.59348454905     Delta-E=       -0.000542216967 Rises=F Damp=F
 DIIS: error= 4.01D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.59348454905     IErMin= 7 ErrMin= 4.01D-04
 ErrMax= 4.01D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.09D-04 BMatP= 2.78D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.181D-04-0.112D-02 0.136D-01-0.749D-01-0.938D-01 0.216D+00
 Coeff-Com:  0.940D+00
 Coeff:      0.181D-04-0.112D-02 0.136D-01-0.749D-01-0.938D-01 0.216D+00
 Coeff:      0.940D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=9.15D-04 MaxDP=1.49D-01 DE=-5.42D-04 OVMax= 8.30D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.32D-04    CP:  9.85D-01  3.76D-02  3.24D-01  1.03D+00  8.84D-01
                    CP:  1.51D+00  1.79D+00
 E= -2747.59366292310     Delta-E=       -0.000178374055 Rises=F Damp=F
 DIIS: error= 1.46D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.59366292310     IErMin= 8 ErrMin= 1.46D-04
 ErrMax= 1.46D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.69D-05 BMatP= 5.09D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.414D-04-0.691D-04-0.219D-03-0.132D-01-0.512D-01-0.144D+00
 Coeff-Com:  0.325D+00 0.883D+00
 Coeff:      0.414D-04-0.691D-04-0.219D-03-0.132D-01-0.512D-01-0.144D+00
 Coeff:      0.325D+00 0.883D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.73D-04 MaxDP=4.14D-02 DE=-1.78D-04 OVMax= 4.95D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.31D-04    CP:  9.85D-01  3.61D-02  3.28D-01  1.02D+00  8.69D-01
                    CP:  1.49D+00  2.20D+00  1.49D+00
 E= -2747.59369914706     Delta-E=       -0.000036223962 Rises=F Damp=F
 DIIS: error= 1.12D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.59369914706     IErMin= 9 ErrMin= 1.12D-04
 ErrMax= 1.12D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.91D-05 BMatP= 6.69D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.242D-04 0.132D-03-0.111D-02 0.351D-02-0.991D-02-0.973D-01
 Coeff-Com:  0.218D-01 0.424D+00 0.659D+00
 Coeff:      0.242D-04 0.132D-03-0.111D-02 0.351D-02-0.991D-02-0.973D-01
 Coeff:      0.218D-01 0.424D+00 0.659D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.32D-04 MaxDP=1.99D-02 DE=-3.62D-05 OVMax= 1.38D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.83D-05    CP:  9.85D-01  3.56D-02  3.31D-01  1.01D+00  8.61D-01
                    CP:  1.47D+00  2.34D+00  1.80D+00  1.34D+00
 E= -2747.59370738771     Delta-E=       -0.000008240648 Rises=F Damp=F
 DIIS: error= 8.76D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.59370738771     IErMin=10 ErrMin= 8.76D-05
 ErrMax= 8.76D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.97D-06 BMatP= 1.91D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.179D-05 0.146D-04 0.304D-03 0.284D-02 0.105D-01 0.167D-01
 Coeff-Com: -0.844D-01-0.144D+00 0.100D+00 0.110D+01
 Coeff:     -0.179D-05 0.146D-04 0.304D-03 0.284D-02 0.105D-01 0.167D-01
 Coeff:     -0.844D-01-0.144D+00 0.100D+00 0.110D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.33D-04 MaxDP=1.77D-02 DE=-8.24D-06 OVMax= 1.22D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.22D-05    CP:  9.85D-01  3.53D-02  3.33D-01  1.00D+00  8.52D-01
                    CP:  1.43D+00  2.48D+00  2.12D+00  1.72D+00  1.69D+00
 E= -2747.59371303154     Delta-E=       -0.000005643828 Rises=F Damp=F
 DIIS: error= 6.80D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.59371303154     IErMin=11 ErrMin= 6.80D-05
 ErrMax= 6.80D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.65D-06 BMatP= 3.97D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.648D-05-0.265D-04 0.240D-03-0.448D-03 0.263D-02 0.210D-01
 Coeff-Com: -0.551D-02-0.971D-01-0.127D+00 0.187D-01 0.119D+01
 Coeff:     -0.648D-05-0.265D-04 0.240D-03-0.448D-03 0.263D-02 0.210D-01
 Coeff:     -0.551D-02-0.971D-01-0.127D+00 0.187D-01 0.119D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.70D-05 MaxDP=1.22D-02 DE=-5.64D-06 OVMax= 1.10D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.47D-05    CP:  9.84D-01  3.54D-02  3.33D-01  1.00D+00  8.49D-01
                    CP:  1.39D+00  2.53D+00  2.29D+00  1.90D+00  2.08D+00
                    CP:  1.86D+00
 E= -2747.59371695907     Delta-E=       -0.000003927528 Rises=F Damp=F
 DIIS: error= 5.55D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.59371695907     IErMin=12 ErrMin= 5.55D-05
 ErrMax= 5.55D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.15D-06 BMatP= 1.65D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.311D-06 0.195D-04-0.443D-03-0.210D-02-0.103D-01-0.200D-01
 Coeff-Com:  0.788D-01 0.147D+00-0.382D-01-0.975D+00-0.350D+00 0.217D+01
 Coeff:      0.311D-06 0.195D-04-0.443D-03-0.210D-02-0.103D-01-0.200D-01
 Coeff:      0.788D-01 0.147D+00-0.382D-01-0.975D+00-0.350D+00 0.217D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.16D-04 MaxDP=1.68D-02 DE=-3.93D-06 OVMax= 2.32D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.08D-05    CP:  9.83D-01  3.55D-02  3.33D-01  9.99D-01  8.45D-01
                    CP:  1.36D+00  2.58D+00  2.48D+00  2.03D+00  2.59D+00
                    CP:  3.00D+00  3.00D+00
 E= -2747.59372281046     Delta-E=       -0.000005851395 Rises=F Damp=F
 DIIS: error= 3.15D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.59372281046     IErMin=13 ErrMin= 3.15D-05
 ErrMax= 3.15D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.94D-07 BMatP= 1.15D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.511D-05 0.170D-04-0.383D-03-0.189D-03-0.343D-02-0.149D-01
 Coeff-Com:  0.160D-01 0.826D-01 0.734D-01-0.165D+00-0.892D+00 0.380D+00
 Coeff-Com:  0.152D+01
 Coeff:      0.511D-05 0.170D-04-0.383D-03-0.189D-03-0.343D-02-0.149D-01
 Coeff:      0.160D-01 0.826D-01 0.734D-01-0.165D+00-0.892D+00 0.380D+00
 Coeff:      0.152D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.01D-04 MaxDP=1.29D-02 DE=-5.85D-06 OVMax= 2.27D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.30D-05    CP:  9.82D-01  3.56D-02  3.33D-01  1.00D+00  8.45D-01
                    CP:  1.33D+00  2.60D+00  2.61D+00  2.04D+00  2.82D+00
                    CP:  3.00D+00  3.00D+00  2.95D+00
 E= -2747.59372566945     Delta-E=       -0.000002858984 Rises=F Damp=F
 DIIS: error= 1.14D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.59372566945     IErMin=14 ErrMin= 1.14D-05
 ErrMax= 1.14D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.84D-08 BMatP= 4.94D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.788D-06-0.288D-05 0.913D-04 0.659D-03 0.302D-02 0.520D-02
 Coeff-Com: -0.248D-01-0.406D-01 0.200D-01 0.318D+00 0.129D-01-0.718D+00
 Coeff-Com:  0.188D+00 0.124D+01
 Coeff:      0.788D-06-0.288D-05 0.913D-04 0.659D-03 0.302D-02 0.520D-02
 Coeff:     -0.248D-01-0.406D-01 0.200D-01 0.318D+00 0.129D-01-0.718D+00
 Coeff:      0.188D+00 0.124D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.69D-05 MaxDP=6.84D-03 DE=-2.86D-06 OVMax= 1.04D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.70D-05    CP:  9.82D-01  3.57D-02  3.33D-01  1.00D+00  8.46D-01
                    CP:  1.32D+00  2.61D+00  2.66D+00  2.02D+00  2.76D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.49D+00
 E= -2747.59372611319     Delta-E=       -0.000000443741 Rises=F Damp=F
 DIIS: error= 4.72D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.59372611319     IErMin=15 ErrMin= 4.72D-06
 ErrMax= 4.72D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.34D-08 BMatP= 9.84D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.229D-06-0.306D-05 0.123D-03 0.218D-03 0.154D-02 0.378D-02
 Coeff-Com: -0.118D-01-0.271D-01-0.339D-02 0.140D+00 0.130D+00-0.314D+00
 Coeff-Com: -0.139D+00 0.427D+00 0.792D+00
 Coeff:      0.229D-06-0.306D-05 0.123D-03 0.218D-03 0.154D-02 0.378D-02
 Coeff:     -0.118D-01-0.271D-01-0.339D-02 0.140D+00 0.130D+00-0.314D+00
 Coeff:     -0.139D+00 0.427D+00 0.792D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.33D-06 MaxDP=8.39D-04 DE=-4.44D-07 OVMax= 1.84D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.45D-06    CP:  9.82D-01  3.56D-02  3.33D-01  1.00D+00  8.46D-01
                    CP:  1.32D+00  2.61D+00  2.66D+00  2.02D+00  2.77D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.56D+00  1.18D+00
 E= -2747.59372614831     Delta-E=       -0.000000035120 Rises=F Damp=F
 DIIS: error= 3.39D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.59372614831     IErMin=16 ErrMin= 3.39D-06
 ErrMax= 3.39D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.40D-08 BMatP= 3.34D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.420D-06-0.164D-05 0.379D-04-0.750D-04-0.212D-03-0.892D-04
 Coeff-Com:  0.245D-02 0.900D-03-0.734D-02-0.358D-01 0.583D-01 0.761D-01
 Coeff-Com: -0.125D+00-0.187D+00 0.405D+00 0.813D+00
 Coeff:     -0.420D-06-0.164D-05 0.379D-04-0.750D-04-0.212D-03-0.892D-04
 Coeff:      0.245D-02 0.900D-03-0.734D-02-0.358D-01 0.583D-01 0.761D-01
 Coeff:     -0.125D+00-0.187D+00 0.405D+00 0.813D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.99D-06 MaxDP=3.40D-04 DE=-3.51D-08 OVMax= 7.88D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  8.24D-07    CP:  9.82D-01  3.56D-02  3.33D-01  1.00D+00  8.46D-01
                    CP:  1.32D+00  2.61D+00  2.67D+00  2.02D+00  2.77D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.59D+00  1.25D+00
                    CP:  1.41D+00
 E= -2747.59372616578     Delta-E=       -0.000000017474 Rises=F Damp=F
 DIIS: error= 3.03D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.59372616578     IErMin=17 ErrMin= 3.03D-06
 ErrMax= 3.03D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.76D-09 BMatP= 1.40D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.617D-07 0.174D-05-0.568D-04-0.517D-04-0.560D-03-0.145D-02
 Coeff-Com:  0.460D-02 0.109D-01 0.276D-02-0.527D-01-0.597D-01 0.117D+00
 Coeff-Com:  0.718D-01-0.156D+00-0.368D+00-0.929D-01 0.152D+01
 Coeff:     -0.617D-07 0.174D-05-0.568D-04-0.517D-04-0.560D-03-0.145D-02
 Coeff:      0.460D-02 0.109D-01 0.276D-02-0.527D-01-0.597D-01 0.117D+00
 Coeff:      0.718D-01-0.156D+00-0.368D+00-0.929D-01 0.152D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.12D-06 MaxDP=9.67D-04 DE=-1.75D-08 OVMax= 1.16D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  8.64D-07    CP:  9.82D-01  3.57D-02  3.33D-01  1.00D+00  8.46D-01
                    CP:  1.32D+00  2.61D+00  2.68D+00  2.03D+00  2.77D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.61D+00  1.29D+00
                    CP:  1.59D+00  2.08D+00
 E= -2747.59372618349     Delta-E=       -0.000000017708 Rises=F Damp=F
 DIIS: error= 2.30D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.59372618349     IErMin=18 ErrMin= 2.30D-06
 ErrMax= 2.30D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.20D-09 BMatP= 5.76D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.219D-06 0.686D-06-0.257D-04 0.475D-04 0.143D-03 0.111D-04
 Coeff-Com: -0.162D-02-0.709D-03 0.409D-02 0.210D-01-0.276D-01-0.479D-01
 Coeff-Com:  0.616D-01 0.123D+00-0.211D+00-0.444D+00-0.118D+00 0.164D+01
 Coeff:      0.219D-06 0.686D-06-0.257D-04 0.475D-04 0.143D-03 0.111D-04
 Coeff:     -0.162D-02-0.709D-03 0.409D-02 0.210D-01-0.276D-01-0.479D-01
 Coeff:      0.616D-01 0.123D+00-0.211D+00-0.444D+00-0.118D+00 0.164D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.44D-06 MaxDP=6.62D-04 DE=-1.77D-08 OVMax= 1.52D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.99D-07    CP:  9.82D-01  3.57D-02  3.32D-01  1.00D+00  8.46D-01
                    CP:  1.32D+00  2.61D+00  2.68D+00  2.04D+00  2.79D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.63D+00  1.32D+00
                    CP:  1.62D+00  3.00D+00  1.96D+00
 E= -2747.59372619748     Delta-E=       -0.000000013991 Rises=F Damp=F
 DIIS: error= 1.47D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.59372619748     IErMin=19 ErrMin= 1.47D-06
 ErrMax= 1.47D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.59D-09 BMatP= 3.20D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.240D-06-0.843D-06 0.347D-04 0.247D-04 0.357D-03 0.888D-03
 Coeff-Com: -0.324D-02-0.703D-02-0.961D-03 0.367D-01 0.317D-01-0.823D-01
 Coeff-Com: -0.319D-01 0.123D+00 0.185D+00-0.308D-01-0.103D+01 0.351D+00
 Coeff-Com:  0.145D+01
 Coeff:      0.240D-06-0.843D-06 0.347D-04 0.247D-04 0.357D-03 0.888D-03
 Coeff:     -0.324D-02-0.703D-02-0.961D-03 0.367D-01 0.317D-01-0.823D-01
 Coeff:     -0.319D-01 0.123D+00 0.185D+00-0.308D-01-0.103D+01 0.351D+00
 Coeff:      0.145D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.97D-06 MaxDP=5.37D-04 DE=-1.40D-08 OVMax= 1.52D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  6.75D-07    CP:  9.82D-01  3.57D-02  3.32D-01  1.00D+00  8.46D-01
                    CP:  1.32D+00  2.61D+00  2.69D+00  2.05D+00  2.80D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.64D+00  1.36D+00
                    CP:  1.61D+00  3.00D+00  2.94D+00  2.09D+00
 E= -2747.59372620541     Delta-E=       -0.000000007935 Rises=F Damp=F
 DIIS: error= 6.99D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.59372620541     IErMin=20 ErrMin= 6.99D-07
 ErrMax= 6.99D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.13D-10 BMatP= 1.59D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.298D-07-0.826D-06 0.200D-04-0.537D-05 0.186D-04 0.112D-03
 Coeff-Com:  0.651D-04-0.882D-03-0.176D-02-0.149D-02 0.175D-01 0.429D-02
 Coeff-Com: -0.319D-01-0.340D-01 0.135D+00 0.204D+00-0.163D+00-0.681D+00
 Coeff-Com:  0.286D+00 0.127D+01
 Coeff:     -0.298D-07-0.826D-06 0.200D-04-0.537D-05 0.186D-04 0.112D-03
 Coeff:      0.651D-04-0.882D-03-0.176D-02-0.149D-02 0.175D-01 0.429D-02
 Coeff:     -0.319D-01-0.340D-01 0.135D+00 0.204D+00-0.163D+00-0.681D+00
 Coeff:      0.286D+00 0.127D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.03D-06 MaxDP=4.11D-04 DE=-7.94D-09 OVMax= 9.23D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.59372620780     Delta-E=       -0.000000002381 Rises=F Damp=F
 DIIS: error= 2.07D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.59372620780     IErMin=20 ErrMin= 2.07D-07
 ErrMax= 2.07D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.40D-10 BMatP= 5.13D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.866D-07-0.213D-05-0.626D-05-0.861D-04-0.194D-03 0.896D-03
 Coeff-Com:  0.166D-02-0.321D-03-0.100D-01-0.368D-02 0.232D-01-0.292D-03
 Coeff-Com: -0.444D-01-0.963D-02 0.744D-01 0.230D+00-0.296D+00-0.340D+00
 Coeff-Com:  0.393D+00 0.982D+00
 Coeff:     -0.866D-07-0.213D-05-0.626D-05-0.861D-04-0.194D-03 0.896D-03
 Coeff:      0.166D-02-0.321D-03-0.100D-01-0.368D-02 0.232D-01-0.292D-03
 Coeff:     -0.444D-01-0.963D-02 0.744D-01 0.230D+00-0.296D+00-0.340D+00
 Coeff:      0.393D+00 0.982D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.19D-07 MaxDP=9.12D-05 DE=-2.38D-09 OVMax= 3.21D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  4.75D-07    CP:  1.00D+00
 E= -2747.59372620814     Delta-E=       -0.000000000348 Rises=F Damp=F
 DIIS: error= 8.17D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.59372620814     IErMin=20 ErrMin= 8.17D-08
 ErrMax= 8.17D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.52D-11 BMatP= 1.40D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.284D-07-0.110D-05 0.221D-04 0.114D-03-0.147D-03-0.450D-03
 Coeff-Com: -0.114D-03 0.214D-02 0.774D-03-0.454D-02 0.833D-03 0.834D-02
 Coeff-Com: -0.119D-01-0.255D-01 0.185D-01 0.108D+00-0.770D-01-0.245D+00
 Coeff-Com:  0.148D+00 0.108D+01
 Coeff:     -0.284D-07-0.110D-05 0.221D-04 0.114D-03-0.147D-03-0.450D-03
 Coeff:     -0.114D-03 0.214D-02 0.774D-03-0.454D-02 0.833D-03 0.834D-02
 Coeff:     -0.119D-01-0.255D-01 0.185D-01 0.108D+00-0.770D-01-0.245D+00
 Coeff:      0.148D+00 0.108D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.72D-07 MaxDP=2.80D-05 DE=-3.48D-10 OVMax= 9.80D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.38D-07    CP:  1.00D+00  1.22D+00
 E= -2747.59372620822     Delta-E=       -0.000000000079 Rises=F Damp=F
 DIIS: error= 4.50D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.59372620822     IErMin=20 ErrMin= 4.50D-08
 ErrMax= 4.50D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.53D-12 BMatP= 3.52D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.845D-06 0.204D-04 0.637D-04-0.238D-03-0.505D-03 0.866D-04
 Coeff-Com:  0.277D-02 0.810D-03-0.635D-02 0.538D-03 0.131D-01-0.169D-03
 Coeff-Com: -0.293D-01-0.595D-01 0.110D+00 0.935D-01-0.178D+00-0.292D+00
 Coeff-Com:  0.182D+00 0.116D+01
 Coeff:     -0.845D-06 0.204D-04 0.637D-04-0.238D-03-0.505D-03 0.866D-04
 Coeff:      0.277D-02 0.810D-03-0.635D-02 0.538D-03 0.131D-01-0.169D-03
 Coeff:     -0.293D-01-0.595D-01 0.110D+00 0.935D-01-0.178D+00-0.292D+00
 Coeff:      0.182D+00 0.116D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.43D-07 MaxDP=2.12D-05 DE=-7.91D-11 OVMax= 3.78D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  6.09D-08    CP:  1.00D+00  1.39D+00  1.29D+00
 E= -2747.59372620815     Delta-E=        0.000000000072 Rises=F Damp=F
 DIIS: error= 4.00D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.59372620822     IErMin=20 ErrMin= 4.00D-08
 ErrMax= 4.00D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.24D-12 BMatP= 9.53D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.250D-05 0.106D-05-0.426D-04-0.818D-04 0.463D-04 0.407D-03
 Coeff-Com:  0.449D-04-0.963D-03 0.177D-03 0.206D-02 0.157D-02-0.460D-02
 Coeff-Com: -0.175D-01 0.138D-01 0.356D-01-0.137D-01-0.101D+00-0.106D+00
 Coeff-Com:  0.312D+00 0.878D+00
 Coeff:      0.250D-05 0.106D-05-0.426D-04-0.818D-04 0.463D-04 0.407D-03
 Coeff:      0.449D-04-0.963D-03 0.177D-03 0.206D-02 0.157D-02-0.460D-02
 Coeff:     -0.175D-01 0.138D-01 0.356D-01-0.137D-01-0.101D+00-0.106D+00
 Coeff:      0.312D+00 0.878D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.53D-08 MaxDP=4.51D-06 DE= 7.19D-11 OVMax= 8.73D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.03D-08    CP:  1.00D+00  1.39D+00  1.24D+00  1.09D+00
 E= -2747.59372620811     Delta-E=        0.000000000042 Rises=F Damp=F
 DIIS: error= 3.49D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.59372620822     IErMin=20 ErrMin= 3.49D-08
 ErrMax= 3.49D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.85D-13 BMatP= 2.24D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.501D-05 0.575D-05 0.286D-04 0.180D-04-0.895D-04-0.175D-03
 Coeff-Com:  0.264D-03 0.264D-03-0.928D-03-0.426D-03 0.226D-02 0.599D-02
 Coeff-Com: -0.116D-01-0.984D-02 0.264D-01 0.324D-01-0.564D-01-0.188D+00
 Coeff-Com:  0.231D+00 0.969D+00
 Coeff:     -0.501D-05 0.575D-05 0.286D-04 0.180D-04-0.895D-04-0.175D-03
 Coeff:      0.264D-03 0.264D-03-0.928D-03-0.426D-03 0.226D-02 0.599D-02
 Coeff:     -0.116D-01-0.984D-02 0.264D-01 0.324D-01-0.564D-01-0.188D+00
 Coeff:      0.231D+00 0.969D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.52D-08 MaxDP=3.51D-06 DE= 4.18D-11 OVMax= 7.98D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  7.78D-09    CP:  1.00D+00  1.37D+00  1.22D+00  1.08D+00  1.55D+00
 E= -2747.59372620814     Delta-E=       -0.000000000034 Rises=F Damp=F
 DIIS: error= 2.92D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.59372620822     IErMin=20 ErrMin= 2.92D-08
 ErrMax= 2.92D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.73D-13 BMatP= 9.85D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.186D-04 0.346D-04-0.205D-04-0.174D-03 0.249D-04 0.403D-03
 Coeff-Com: -0.168D-03-0.929D-03-0.294D-03 0.242D-02 0.692D-02-0.757D-02
 Coeff-Com: -0.137D-01 0.872D-02 0.387D-01 0.353D-01-0.115D+00-0.320D+00
 Coeff-Com: -0.456D-01 0.141D+01
 Coeff:      0.186D-04 0.346D-04-0.205D-04-0.174D-03 0.249D-04 0.403D-03
 Coeff:     -0.168D-03-0.929D-03-0.294D-03 0.242D-02 0.692D-02-0.757D-02
 Coeff:     -0.137D-01 0.872D-02 0.387D-01 0.353D-01-0.115D+00-0.320D+00
 Coeff:     -0.456D-01 0.141D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.31D-08 MaxDP=1.19D-06 DE=-3.37D-11 OVMax= 1.02D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  9.46D-09    CP:  1.00D+00  1.36D+00  1.23D+00  1.12D+00  1.59D+00
                    CP:  1.93D+00
 E= -2747.59372620820     Delta-E=       -0.000000000057 Rises=F Damp=F
 DIIS: error= 2.30D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.59372620822     IErMin=20 ErrMin= 2.30D-08
 ErrMax= 2.30D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.50D-13 BMatP= 5.73D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.685D-05-0.115D-04 0.900D-05 0.889D-04-0.520D-04-0.185D-03
 Coeff-Com:  0.376D-03 0.364D-03-0.880D-03-0.299D-02 0.505D-02 0.492D-02
 Coeff-Com: -0.125D-01-0.156D-01 0.266D-01 0.101D+00-0.114D+00-0.551D+00
 Coeff-Com: -0.819D-01 0.164D+01
 Coeff:     -0.685D-05-0.115D-04 0.900D-05 0.889D-04-0.520D-04-0.185D-03
 Coeff:      0.376D-03 0.364D-03-0.880D-03-0.299D-02 0.505D-02 0.492D-02
 Coeff:     -0.125D-01-0.156D-01 0.266D-01 0.101D+00-0.114D+00-0.551D+00
 Coeff:     -0.819D-01 0.164D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.90D-08 MaxDP=3.45D-06 DE=-5.73D-11 OVMax= 1.27D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  7.19D-09    CP:  1.00D+00  1.33D+00  1.29D+00  1.17D+00  1.59D+00
                    CP:  2.67D+00  1.89D+00
 E= -2747.59372620821     Delta-E=       -0.000000000006 Rises=F Damp=F
 DIIS: error= 1.56D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.59372620822     IErMin=20 ErrMin= 1.56D-08
 ErrMax= 1.56D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.87D-13 BMatP= 3.50D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.420D-05-0.542D-04-0.166D-03 0.123D-03 0.316D-03 0.502D-04
 Coeff-Com: -0.877D-03-0.175D-02 0.256D-03 0.416D-02 0.298D-02-0.638D-02
 Coeff-Com: -0.139D-01-0.154D-01 0.545D-01 0.216D+00-0.972D-02-0.112D+01
 Coeff-Com:  0.959D-01 0.179D+01
 Coeff:      0.420D-05-0.542D-04-0.166D-03 0.123D-03 0.316D-03 0.502D-04
 Coeff:     -0.877D-03-0.175D-02 0.256D-03 0.416D-02 0.298D-02-0.638D-02
 Coeff:     -0.139D-01-0.154D-01 0.545D-01 0.216D+00-0.972D-02-0.112D+01
 Coeff:      0.959D-01 0.179D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.87D-08 MaxDP=5.68D-06 DE=-6.37D-12 OVMax= 1.67D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  5.51D-09    CP:  1.00D+00  1.29D+00  1.42D+00  1.27D+00  1.49D+00
                    CP:  3.00D+00  2.71D+00  2.75D+00
 E= -2747.59372620815     Delta-E=        0.000000000054 Rises=F Damp=F
 DIIS: error= 7.01D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -2747.59372620822     IErMin=20 ErrMin= 7.01D-09
 ErrMax= 7.01D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.00D-14 BMatP= 1.87D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.618D-04-0.278D-04 0.148D-03 0.747D-04-0.306D-03-0.297D-03
 Coeff-Com:  0.909D-04 0.172D-02-0.189D-02-0.606D-03 0.364D-02 0.206D-04
 Coeff-Com: -0.192D-01-0.126D-01 0.136D+00 0.174D+00-0.353D+00-0.584D+00
 Coeff-Com:  0.589D+00 0.107D+01
 Coeff:     -0.618D-04-0.278D-04 0.148D-03 0.747D-04-0.306D-03-0.297D-03
 Coeff:      0.909D-04 0.172D-02-0.189D-02-0.606D-03 0.364D-02 0.206D-04
 Coeff:     -0.192D-01-0.126D-01 0.136D+00 0.174D+00-0.353D+00-0.584D+00
 Coeff:      0.589D+00 0.107D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.69D-08 MaxDP=3.28D-06 DE= 5.37D-11 OVMax= 7.98D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  8.24D-09    CP:  1.00D+00  1.27D+00  1.50D+00  1.34D+00  1.36D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.25D+00
 E= -2747.59372620818     Delta-E=       -0.000000000029 Rises=F Damp=F
 DIIS: error= 2.03D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=13 EnMin= -2747.59372620822     IErMin=20 ErrMin= 2.03D-09
 ErrMax= 2.03D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.81D-14 BMatP= 5.00D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.384D-04-0.128D-04-0.469D-04-0.107D-03 0.149D-03 0.619D-03
 Coeff-Com:  0.875D-03-0.256D-02-0.183D-02 0.458D-02 0.727D-02-0.368D-02
 Coeff-Com: -0.342D-01-0.505D-02 0.941D-01 0.169D+00-0.346D+00-0.178D+00
 Coeff-Com:  0.542D+00 0.752D+00
 Coeff:      0.384D-04-0.128D-04-0.469D-04-0.107D-03 0.149D-03 0.619D-03
 Coeff:      0.875D-03-0.256D-02-0.183D-02 0.458D-02 0.727D-02-0.368D-02
 Coeff:     -0.342D-01-0.505D-02 0.941D-01 0.169D+00-0.346D+00-0.178D+00
 Coeff:      0.542D+00 0.752D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.60D-09 MaxDP=1.10D-06 DE=-2.91D-11 OVMax= 2.20D-07

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  1.74D-09    CP:  1.00D+00  1.26D+00  1.53D+00  1.36D+00  1.27D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.32D+00  1.36D+00
 E= -2747.59372620822     Delta-E=       -0.000000000038 Rises=F Damp=F
 DIIS: error= 9.24D-10 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=12 EnMin= -2747.59372620822     IErMin=20 ErrMin= 9.24D-10
 ErrMax= 9.24D-10  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.46D-15 BMatP= 1.81D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.103D-04-0.159D-04-0.479D-04 0.129D-03 0.243D-03-0.435D-04
 Coeff-Com: -0.795D-03-0.761D-04 0.148D-02 0.124D-02-0.224D-02-0.820D-02
 Coeff-Com:  0.842D-03 0.283D-01 0.493D-01-0.755D-01-0.869D-01 0.888D-01
 Coeff-Com:  0.257D+00 0.747D+00
 Coeff:      0.103D-04-0.159D-04-0.479D-04 0.129D-03 0.243D-03-0.435D-04
 Coeff:     -0.795D-03-0.761D-04 0.148D-02 0.124D-02-0.224D-02-0.820D-02
 Coeff:      0.842D-03 0.283D-01 0.493D-01-0.755D-01-0.869D-01 0.888D-01
 Coeff:      0.257D+00 0.747D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.42D-09 MaxDP=3.45D-07 DE=-3.82D-11 OVMax= 4.23D-08

 Error on total polarization charges =  0.01489
 SCF Done:  E(UBHandHLYP) =  -2747.59372621     A.U. after   31 cycles
            NFock= 31  Conv=0.24D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739227097397D+03 PE=-9.668638110628D+03 EE= 2.600896421868D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Mon Jul 26 20:12:19 2021, MaxMem=  4294967296 cpu:      4443.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.12428377D+03


 **** Warning!!: The largest beta MO coefficient is  0.12526403D+03

 Leave Link  801 at Mon Jul 26 20:12:19 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 20:12:21 2021, MaxMem=  4294967296 cpu:        30.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 20:12:21 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     256
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 20:16:52 2021, MaxMem=  4294967296 cpu:      4280.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.09D+02 2.72D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.04D+01 5.17D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.81D-01 1.73D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.67D-03 7.19D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.89D-05 8.11D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.96D-07 4.19D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.79D-09 4.41D-06.
     29 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.82D-11 4.53D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.64D-13 2.63D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.31D-15 4.44D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.17D-15 2.60D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   622 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      154.98 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 20:36:26 2021, MaxMem=  4294967296 cpu:     18158.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     256
 Leave Link  701 at Mon Jul 26 20:36:44 2021, MaxMem=  4294967296 cpu:       242.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 20:36:44 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 20:40:54 2021, MaxMem=  4294967296 cpu:      3533.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.25369455D+00-3.82753875D+00-8.27047068D-01
 Polarizability= 1.65308338D+02 1.16859771D+00 1.61457383D+02
                -7.99090272D+00 3.53570697D+00 1.38182928D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000577840   -0.002641179    0.000378326
      2        6           0.000568105   -0.000332943    0.000836883
      3        6          -0.000410782    0.000633192    0.000001882
      4        1          -0.000643607   -0.000822367   -0.000897857
      5        1           0.000042260   -0.000494120    0.001415221
      6        1          -0.000643653    0.001491918   -0.000006059
      7        7           0.000220818    0.001118304   -0.000025280
      8        1           0.001199884    0.000147448   -0.002193270
      9        1          -0.000481004    0.000660082   -0.000063198
     10        1           0.000470231   -0.000493500   -0.000667352
     11        8          -0.000308628   -0.000451796    0.000421293
     12        1           0.000108849    0.000090273    0.000098845
     13        8           0.001360144   -0.000535844    0.001210816
     14        1           0.000199599   -0.000848239   -0.000817468
     15        6          -0.002112218   -0.000167955    0.000493534
     16        8          -0.000501016    0.000017358   -0.000133061
     17        1          -0.000811760    0.000974765    0.001340787
     18        1          -0.000947388    0.001078380   -0.000125053
     19        1           0.000135411   -0.000367371    0.001187375
     20        6           0.000531288    0.000392212   -0.000134511
     21        1           0.001406541   -0.000328456   -0.000058625
     22        7           0.001527142    0.000456760    0.000863253
     23        6           0.001095968   -0.000154091   -0.003767773
     24        1          -0.000116601    0.000276663   -0.000152892
     25        8           0.000239221   -0.001080928    0.000291088
     26        1          -0.001062166   -0.000974441    0.002306553
     27       29           0.000136130    0.001339798   -0.001410316
     28       17          -0.000624928    0.001016077   -0.000393142
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003767773 RMS     0.000964449
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jul 26 20:40:55 2021, MaxMem=  4294967296 cpu:         3.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.004842135 RMS     0.001055827
 Search for a local minimum.
 Step number  10 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .10558D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -9.76D-03 DEPred=-1.03D-02 R= 9.50D-01
 TightC=F SS=  1.41D+00  RLast= 1.36D+00 DXNew= 2.0182D+00 4.0877D+00
 Trust test= 9.50D-01 RLast= 1.36D+00 DXMaxT set to 2.02D+00
 ITU=  1  1  1  0 -1  0  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00009   0.00221   0.00228   0.00289   0.00353
     Eigenvalues ---    0.00405   0.00450   0.01175   0.01594   0.01984
     Eigenvalues ---    0.02018   0.02066   0.02745   0.02924   0.03156
     Eigenvalues ---    0.03565   0.03838   0.04092   0.04205   0.04503
     Eigenvalues ---    0.04661   0.04694   0.04758   0.04846   0.05482
     Eigenvalues ---    0.05550   0.05886   0.05938   0.06352   0.06692
     Eigenvalues ---    0.07087   0.07259   0.08211   0.08953   0.09137
     Eigenvalues ---    0.09770   0.09942   0.10352   0.11448   0.12256
     Eigenvalues ---    0.13131   0.13167   0.15135   0.15620   0.15853
     Eigenvalues ---    0.16040   0.16205   0.17635   0.18190   0.20313
     Eigenvalues ---    0.24979   0.25189   0.25966   0.26040   0.30617
     Eigenvalues ---    0.32033   0.32928   0.34015   0.34233   0.36078
     Eigenvalues ---    0.36104   0.36264   0.36473   0.36666   0.36917
     Eigenvalues ---    0.37166   0.37270   0.46931   0.46992   0.47694
     Eigenvalues ---    0.47868   0.50453   0.51573   0.55220   0.55270
     Eigenvalues ---    0.80441   0.81529   0.89114
 Eigenvalue     1 is  -9.44D-05 should be greater than     0.000000 Eigenvector:
                          D13       D14       D12       D16       D17
   1                    0.33650   0.33602   0.33551   0.33333   0.33285
                          D15       D10       D11       D9        D2
   1                    0.33234   0.32859   0.32811   0.32761  -0.02354
 RFO step:  Lambda=-3.52273739D-03 EMin=-9.44212785D-05
 Quartic linear search produced a step of  0.63483.
 Iteration  1 RMS(Cart)=  0.12056118 RMS(Int)=  0.05041934
 Iteration  2 RMS(Cart)=  0.05452655 RMS(Int)=  0.00514121
 Iteration  3 RMS(Cart)=  0.00533680 RMS(Int)=  0.00134425
 Iteration  4 RMS(Cart)=  0.00003578 RMS(Int)=  0.00134394
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00134394
 ITry= 1 IFail=0 DXMaxC= 7.87D-01 DCOld= 1.00D+10 DXMaxT= 2.02D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85765   0.00233   0.00910  -0.00784   0.00126   2.85890
    R2        2.47009   0.00035   0.00199   0.00044   0.00242   2.47251
    R3        2.29554  -0.00064  -0.00077  -0.00055  -0.00133   2.29421
    R4        2.89087  -0.00185   0.00087  -0.01646  -0.01560   2.87527
    R5        2.77904   0.00320   0.00610  -0.00428   0.00182   2.78086
    R6        2.05733  -0.00003  -0.00200   0.00192  -0.00008   2.05725
    R7        2.04938   0.00021  -0.00035   0.00060   0.00025   2.04963
    R8        2.04744   0.00018   0.00104  -0.00025   0.00079   2.04823
    R9        2.04924  -0.00008   0.00014   0.00266   0.00281   2.05204
   R10        1.90913   0.00015  -0.00093   0.00135   0.00042   1.90956
   R11        1.91243  -0.00014  -0.00008   0.00005  -0.00002   1.91241
   R12        3.81564   0.00089   0.00392  -0.00458  -0.00067   3.81497
   R13        1.81990   0.00005  -0.00010   0.00008  -0.00003   1.81987
   R14        2.05288  -0.00034   0.00034  -0.00046  -0.00012   2.05276
   R15        2.04868   0.00005   0.00148  -0.00073   0.00075   2.04942
   R16        2.04710   0.00010  -0.00094   0.00115   0.00021   2.04731
   R17        2.86084   0.00215   0.00504  -0.00082   0.00285   2.86369
   R18        4.06012   0.00068   0.05135  -0.05026   0.00093   4.06105
   R19        2.31098   0.00049  -0.00098  -0.00035  -0.00107   2.30991
   R20        3.97148   0.00045   0.01608  -0.02636  -0.01077   3.96071
   R21        1.91276   0.00030  -0.00029   0.00100   0.00071   1.91347
   R22        2.85661   0.00057   0.00941  -0.00927   0.00083   2.85744
   R23        2.45077   0.00050   0.00258   0.00008   0.00266   2.45343
   R24        1.90895  -0.00009   0.00053  -0.00060  -0.00006   1.90889
   R25        2.77791   0.00172   0.00452  -0.00477   0.00009   2.77800
   R26        3.80887   0.00036  -0.01297   0.01264  -0.00073   3.80814
   R27        2.05620   0.00078   0.00061   0.00188   0.00473   2.06093
   R28        1.82177  -0.00003  -0.00027   0.00009  -0.00019   1.82158
   R29        4.30362   0.00065   0.01022  -0.00945   0.00077   4.30439
    A1        1.99254  -0.00056  -0.00724  -0.00369  -0.01105   1.98150
    A2        2.13786   0.00221   0.01229  -0.00075   0.01142   2.14928
    A3        2.15108  -0.00163  -0.00379   0.00436   0.00044   2.15152
    A4        2.00388  -0.00229  -0.03189   0.00919  -0.02339   1.98049
    A5        1.87143   0.00484  -0.00533   0.01896   0.01166   1.88309
    A6        1.79786  -0.00022   0.02993  -0.01062   0.01950   1.81736
    A7        1.99809  -0.00260  -0.01579   0.00779  -0.00916   1.98893
    A8        1.92104   0.00068   0.01863  -0.02525  -0.00583   1.91521
    A9        1.85549  -0.00001   0.01484  -0.00250   0.01227   1.86776
   A10        1.91183  -0.00001  -0.00306  -0.00347  -0.00656   1.90527
   A11        1.93173  -0.00031   0.00104  -0.00609  -0.00508   1.92666
   A12        1.95851  -0.00120   0.00100  -0.01027  -0.00930   1.94921
   A13        1.88290   0.00032  -0.00400   0.01082   0.00679   1.88970
   A14        1.88812   0.00059   0.00620   0.00245   0.00862   1.89674
   A15        1.88868   0.00068  -0.00122   0.00768   0.00643   1.89510
   A16        1.90367  -0.00128  -0.00075   0.00502   0.00419   1.90786
   A17        1.93369  -0.00122  -0.00571   0.00090  -0.00466   1.92903
   A18        1.96134   0.00481   0.02036  -0.00725   0.01309   1.97443
   A19        1.85545   0.00043   0.00370  -0.00787  -0.00424   1.85121
   A20        1.95864  -0.00191  -0.00194  -0.00602  -0.00817   1.95047
   A21        1.84779  -0.00107  -0.01698   0.01534  -0.00159   1.84620
   A22        1.92637   0.00007   0.00054   0.00056   0.00110   1.92747
   A23        1.89740  -0.00006  -0.00177   0.00338   0.00065   1.89805
   A24        1.89362  -0.00004   0.00310   0.00072   0.00216   1.89578
   A25        1.94114  -0.00071  -0.00574   0.00092   0.00312   1.94426
   A26        2.40481  -0.00004   0.00425   0.03797   0.03289   2.43770
   A27        1.89302  -0.00043  -0.00032  -0.00010   0.00038   1.89339
   A28        1.90597   0.00063   0.00003   0.00167  -0.00195   1.90402
   A29        1.52893   0.00082   0.03683   0.02464   0.06532   1.59425
   A30        1.93177   0.00061   0.00474  -0.00646  -0.00433   1.92744
   A31        1.78259  -0.00025  -0.03309  -0.06254  -0.09327   1.68931
   A32        1.95001   0.00034  -0.00003   0.00932   0.00821   1.95822
   A33        2.10076   0.00018   0.01392  -0.00110   0.01303   2.11379
   A34        2.14832  -0.00026  -0.00399   0.00128  -0.00293   2.14539
   A35        2.03303   0.00009  -0.00898  -0.00073  -0.00992   2.02311
   A36        1.85315  -0.00013  -0.00273  -0.00064  -0.00365   1.84950
   A37        1.92192  -0.00033  -0.00990   0.00721  -0.00287   1.91905
   A38        1.88779  -0.00012  -0.00459   0.00509   0.00041   1.88820
   A39        1.93093   0.00036   0.00080  -0.00010   0.00120   1.93212
   A40        1.98231  -0.00030  -0.01452  -0.01133  -0.02599   1.95633
   A41        1.88706   0.00049   0.02985   0.00043   0.02989   1.91695
   A42        2.03188  -0.00030  -0.03759   0.01682  -0.02278   2.00910
   A43        2.00518   0.00102  -0.03113   0.02355  -0.00975   1.99543
   A44        1.83288  -0.00040  -0.01022   0.02350   0.00910   1.84198
   A45        1.79483   0.00047   0.04116  -0.02117   0.02099   1.81582
   A46        1.85548   0.00058   0.02106  -0.01046   0.01186   1.86733
   A47        1.93715  -0.00020  -0.00141  -0.00086  -0.00227   1.93488
   A48        1.56658   0.00007   0.00642   0.00206   0.00919   1.57577
   A49        1.65693   0.00010  -0.01209   0.01721   0.00521   1.66214
   A50        1.37214  -0.00002  -0.00181   0.00919   0.00602   1.37816
   A51        2.83714  -0.00044   0.00340  -0.03338  -0.03019   2.80695
   A52        1.70008  -0.00021  -0.00661  -0.01201  -0.01767   1.68241
   A53        2.93872   0.00005   0.00460   0.01125   0.01521   2.95392
   A54        3.06787   0.00022   0.04823  -0.05384  -0.00552   3.06235
    D1       -0.50975  -0.00046  -0.05762  -0.02961  -0.08681  -0.59657
    D2       -2.75101   0.00072  -0.00373  -0.06289  -0.06662  -2.81763
    D3        1.57867  -0.00099  -0.03069  -0.06266  -0.09362   1.48505
    D4        2.69249  -0.00064  -0.07555  -0.02834  -0.10357   2.58892
    D5        0.45123   0.00053  -0.02166  -0.06162  -0.08338   0.36785
    D6       -1.50228  -0.00117  -0.04862  -0.06139  -0.11038  -1.61265
    D7       -3.06100  -0.00029  -0.02538   0.00512  -0.02011  -3.08111
    D8        0.01942   0.00005  -0.00637   0.00363  -0.00289   0.01653
    D9       -2.65295  -0.00205  -0.20355  -0.18916  -0.39319  -3.04614
   D10        1.55624  -0.00226  -0.19732  -0.19659  -0.39438   1.16186
   D11       -0.55559  -0.00209  -0.19717  -0.19509  -0.39273  -0.94832
   D12       -0.47685   0.00048  -0.25752  -0.14765  -0.40471  -0.88156
   D13       -2.55084   0.00027  -0.25129  -0.15508  -0.40590  -2.95674
   D14        1.62052   0.00044  -0.25114  -0.15358  -0.40425   1.21627
   D15        1.61168  -0.00080  -0.23525  -0.16408  -0.39933   1.21235
   D16       -0.46232  -0.00100  -0.22902  -0.17150  -0.40052  -0.86284
   D17       -2.57415  -0.00083  -0.22887  -0.17000  -0.39887  -2.97302
   D18       -2.79832  -0.00099   0.02326   0.02575   0.04884  -2.74948
   D19        1.44828  -0.00004   0.02253   0.03179   0.05420   1.50248
   D20       -0.61482  -0.00100   0.03434   0.01654   0.05081  -0.56401
   D21        1.24026   0.00002   0.08546  -0.00818   0.07727   1.31753
   D22       -0.79632   0.00097   0.08473  -0.00214   0.08263  -0.71369
   D23       -2.85942   0.00002   0.09654  -0.01739   0.07924  -2.78017
   D24       -0.88454   0.00079   0.06096   0.02067   0.08165  -0.80289
   D25       -2.92112   0.00174   0.06023   0.02671   0.08701  -2.83411
   D26        1.29897   0.00078   0.07204   0.01146   0.08362   1.38259
   D27       -1.12267   0.00035   0.04785  -0.02213   0.02573  -1.09694
   D28        2.31253   0.00076   0.04580   0.00733   0.05302   2.36556
   D29        1.03039   0.00086   0.06054  -0.02559   0.03497   1.06536
   D30       -1.81759   0.00127   0.05850   0.00387   0.06226  -1.75533
   D31        3.04737  -0.00024   0.05376  -0.02903   0.02488   3.07224
   D32        0.19939   0.00017   0.05171   0.00043   0.05217   0.25156
   D33       -1.41398   0.00101   0.14114   0.07512   0.21524  -1.19873
   D34        0.73848   0.00110   0.05428   0.14458   0.19998   0.93846
   D35        2.77519   0.00113   0.14696   0.06926   0.21374   2.98893
   D36       -1.35554   0.00122   0.06010   0.13873   0.19848  -1.15706
   D37        0.69239   0.00089   0.14445   0.07228   0.21713   0.90952
   D38        2.84484   0.00098   0.05759   0.14174   0.20187   3.04671
   D39       -0.01976   0.00015  -0.00167   0.02579   0.02441   0.00466
   D40       -3.10966  -0.00016  -0.01917   0.03920   0.02022  -3.08944
   D41        2.73843   0.00035   0.06719  -0.04712   0.02002   2.75844
   D42       -0.32944   0.00012   0.01896   0.00671   0.02554  -0.30390
   D43       -1.69687   0.00053   0.04993  -0.01091   0.03930  -1.65757
   D44        2.74200   0.00000  -0.11694   0.01407  -0.10165   2.64035
   D45        0.50270  -0.00081  -0.03036  -0.04961  -0.07987   0.42283
   D46       -1.43567  -0.00148  -0.06497  -0.03842  -0.10442  -1.54009
   D47       -0.44797   0.00028  -0.10042   0.00158  -0.09760  -0.54556
   D48       -2.68727  -0.00053  -0.01384  -0.06210  -0.07582  -2.76308
   D49        1.65755  -0.00121  -0.04845  -0.05091  -0.10036   1.55718
   D50        0.03045  -0.00013  -0.01512   0.00519  -0.01007   0.02038
   D51       -3.06132  -0.00043  -0.03296   0.01813  -0.01469  -3.07601
   D52       -0.92329   0.00071   0.13061   0.00660   0.13655  -0.78674
   D53        1.33199   0.00073   0.04205   0.06508   0.10705   1.43904
   D54       -3.05661   0.00132   0.09138   0.04697   0.13893  -2.91768
   D55        1.11987   0.00057   0.12161   0.01015   0.13104   1.25092
   D56       -2.90804   0.00059   0.03305   0.06863   0.10155  -2.80649
   D57       -1.01346   0.00118   0.08238   0.05052   0.13343  -0.88002
   D58       -2.98242   0.00076   0.12404  -0.00387   0.11976  -2.86266
   D59       -0.72715   0.00078   0.03548   0.05462   0.09027  -0.63688
   D60        1.16744   0.00137   0.08481   0.03651   0.12215   1.28959
   D61       -1.49048  -0.00029  -0.02632  -0.05070  -0.07708  -1.56756
   D62        1.35054  -0.00069  -0.02091  -0.08427  -0.10512   1.24542
   D63        2.74040   0.00013  -0.01073  -0.04650  -0.05768   2.68272
   D64       -0.70176  -0.00027  -0.00531  -0.08008  -0.08572  -0.78749
   D65        0.59037  -0.00048  -0.02407  -0.03903  -0.06316   0.52722
   D66       -2.85179  -0.00088  -0.01865  -0.07260  -0.09119  -2.94298
         Item               Value     Threshold  Converged?
 Maximum Force            0.004842     0.000450     NO 
 RMS     Force            0.001056     0.000300     NO 
 Maximum Displacement     0.787303     0.001800     NO 
 RMS     Displacement     0.148041     0.001200     NO 
 Predicted change in Energy=-6.093916D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 20:40:59 2021, MaxMem=  4294967296 cpu:        60.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.973507   -1.326199    0.555316
      2          6           0        2.199809   -1.089960   -0.921756
      3          6           0        3.644286   -1.294371   -1.353899
      4          1           0        3.746843   -1.014932   -2.396872
      5          1           0        3.925073   -2.336283   -1.252053
      6          1           0        4.328639   -0.692293   -0.763705
      7          7           0        1.658309    0.237012   -1.255567
      8          1           0        1.562645   -1.825867   -1.409225
      9          1           0        1.454973    0.275830   -2.244630
     10          1           0        2.349464    0.955883   -1.083301
     11          8           0        2.729075   -2.270234    1.055127
     12          1           0        2.511412   -2.420190    1.981179
     13          8           0        1.137059   -0.729928    1.202403
     14          1           0       -4.302317    0.108148    0.852810
     15          6           0       -3.687093   -0.497436    1.512172
     16          8           0       -1.022642   -0.869768   -0.942458
     17          1           0       -2.302684    1.450278    0.416958
     18          1           0       -3.757288   -0.098648    2.518253
     19          1           0       -4.075587   -1.508769    1.515695
     20          6           0       -1.952785   -1.206995   -0.224641
     21          1           0       -1.518535    1.289045    1.819657
     22          7           0       -1.657707    0.852801    0.919267
     23          6           0       -2.235833   -0.489680    1.076036
     24          1           0       -2.440547   -2.656091   -1.305497
     25          8           0       -2.720450   -2.218984   -0.493236
     26          1           0       -1.622933   -1.017127    1.807849
     27         29           0        0.052251    0.741267   -0.141185
     28         17           0        0.747096    2.870543    0.273154
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.512866   0.000000
     3  C    2.537246   1.521527   0.000000
     4  H    3.457893   2.138904   1.084619   0.000000
     5  H    2.845252   2.153823   1.083879   1.757369   0.000000
     6  H    2.772778   2.171413   1.085894   1.763468   1.761832
     7  N    2.412939   1.471566   2.509762   2.689222   3.429297
     8  H    2.068307   1.088651   2.149133   2.530570   2.422043
     9  H    3.267273   2.042097   2.837609   2.634751   3.729576
    10  H    2.834486   2.057661   2.610255   2.749955   3.653680
    11  O    1.308394   2.362464   2.755599   3.811553   2.599587
    12  H    1.875965   3.208371   3.697786   4.761132   3.529769
    13  O    1.214046   2.402314   3.624839   4.454995   4.046944
    14  H    6.444518   6.845596   8.365711   8.752755   8.837173
    15  C    5.800415   6.397711   7.911926   8.414977   8.304659
    16  O    3.380616   3.230032   4.704231   4.988425   5.169758
    17  H    5.100370   5.340169   6.784945   7.112783   7.477205
    18  H    6.180778   6.950062   8.438400   9.017207   8.845388
    19  H    6.127577   6.745159   8.238748   8.760278   8.506219
    20  C    4.004786   4.212328   5.710522   6.102560   6.072897
    21  H    4.542292   5.196258   6.587884   7.128228   7.225737
    22  N    4.250438   4.695116   6.155384   6.610172   6.786186
    23  C    4.323131   4.901677   6.413105   6.937536   6.840081
    24  H    4.971429   4.912527   6.235528   6.493712   6.373872
    25  O    4.891806   5.066288   6.488876   6.848318   6.689734
    26  H    3.820830   4.697808   6.149561   6.820130   6.471749
    27  Cu   2.907018   2.928257   4.303163   4.671442   5.069920
    28  Cl   4.381363   4.384492   5.327994   5.587883   6.287832
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.869878   0.000000
     8  H    3.058170   2.070804   0.000000
     9  H    3.374663   1.010493   2.264205   0.000000
    10  H    2.595334   1.012001   2.909199   1.615942   0.000000
    11  O    2.890787   3.573811   2.762435   4.358230   3.889063
    12  H    3.717840   4.273761   3.570465   5.122700   4.562361
    13  O    3.748757   2.692265   2.864054   3.604810   3.088094
    14  H    8.817438   6.323837   6.576853   6.539774   6.979496
    15  C    8.334839   6.064084   6.152970   6.415010   6.729683
    16  O    5.357206   2.917276   2.795659   3.024339   3.837178
    17  H    7.068169   4.467529   5.385985   4.752196   4.913011
    18  H    8.746763   6.609317   6.834475   7.070569   7.167680
    19  H    8.746045   6.603424   6.359667   6.921845   7.355988
    20  C    6.325488   4.023427   3.760916   4.229887   4.891286
    21  H    6.692451   4.544900   5.442612   5.136807   4.847636
    22  N    6.407499   4.013111   4.792474   4.475703   4.480884
    23  C    6.820410   4.596607   4.731845   5.023433   5.270421
    24  H    7.069082   5.017285   4.089692   4.965200   6.003327
    25  O    7.217589   5.078050   4.397555   5.169685   6.010989
    26  H    6.491503   4.660893   4.599079   5.250508   5.294474
    27  Cu   4.553034   2.018797   3.237189   2.570747   2.492153
    28  Cl   5.157162   3.178488   5.054877   3.684136   2.841386
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.963035   0.000000
    13  O    2.220078   2.313510   0.000000
    14  H    7.425503   7.354768   5.514653   0.000000
    15  C    6.672249   6.506798   4.839675   1.086273   0.000000
    16  O    4.475157   4.841591   3.047014   3.864657   3.641859
    17  H    6.290314   6.372035   4.147535   2.447409   2.628625
    18  H    6.994957   6.706310   5.107309   1.764517   1.084509
    19  H    6.862607   6.666027   5.279813   1.762170   1.083389
    20  C    4.968712   5.125089   3.436740   2.900138   2.554959
    21  H    5.594208   5.479506   3.392555   3.174705   2.826430
    22  N    5.386619   5.405708   3.224270   2.748251   2.508602
    23  C    5.274573   5.204084   3.383798   2.162772   1.515398
    24  H    5.696176   5.948091   4.774823   3.970579   3.762038
    25  O    5.665455   5.790993   4.469100   3.119244   2.814211
    26  H    4.590951   4.369375   2.840176   3.058994   2.149014
    27  Cu   4.203057   4.532849   2.268579   4.511222   4.272080
    28  Cl   5.564828   5.832840   3.738845   5.784755   5.704426
                   16         17         18         19         20
    16  O    0.000000
    17  H    2.978109   0.000000
    18  H    4.477659   2.988391   0.000000
    19  H    3.971311   3.620271   1.759226   0.000000
    20  C    1.222354   2.755935   3.465275   2.761544   0.000000
    21  H    3.540574   1.615070   2.725021   3.802455   3.255448
    22  N    2.614684   1.012564   2.805397   3.432037   2.374522
    23  C    2.385502   2.049948   2.132538   2.148613   1.512091
    24  H    2.309372   4.455124   4.784913   3.456709   1.872443
    25  O    2.214664   3.803480   3.826215   2.525194   1.298297
    26  H    2.818909   2.912855   2.429763   2.518447   2.067817
    27  Cu   2.095917   2.521892   4.721298   4.984672   2.796938
    28  Cl   4.312727   3.367341   5.843461   6.631783   4.915636
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.010139   0.000000
    23  C    2.057024   1.470054   0.000000
    24  H    5.116717   4.227853   3.225980   0.000000
    25  O    4.370394   3.544072   2.384945   0.963938   0.000000
    26  H    2.308564   2.070608   1.090595   3.612149   2.818510
    27  Cu   2.571446   2.015181   2.869179   4.371694   4.071228
    28  Cl   3.166369   3.204968   4.564382   6.572434   6.206006
                   26         27         28
    26  H    0.000000
    27  Cu   3.113989   0.000000
    28  Cl   4.804821   2.277784   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.41D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.786097   -1.094616    0.909509
      2          6           0        2.286314   -0.916729   -0.507143
      3          6           0        3.794439   -1.067517   -0.640794
      4          1           0        4.086969   -0.832459   -1.658425
      5          1           0        4.092189   -2.087888   -0.428702
      6          1           0        4.325430   -0.404418    0.035604
      7          7           0        1.766703    0.363889   -1.012641
      8          1           0        1.786984   -1.706119   -1.066334
      9          1           0        1.758763    0.345886   -2.022943
     10          1           0        2.381111    1.124243   -0.750892
     11          8           0        2.467503   -1.974549    1.597477
     12          1           0        2.079703   -2.091768    2.471152
     13          8           0        0.815919   -0.511925    1.348979
     14          1           0       -4.480363    0.031328   -0.088261
     15          6           0       -3.981396   -0.510612    0.710063
     16          8           0       -0.876462   -0.861794   -1.160549
     17          1           0       -2.490506    1.451417   -0.205012
     18          1           0       -4.262652   -0.069152    1.659888
     19          1           0       -4.321578   -1.539100    0.695182
     20          6           0       -1.914212   -1.211809   -0.617675
     21          1           0       -1.989083    1.396217    1.329256
     22          7           0       -1.932083    0.911709    0.444731
     23          6           0       -2.474490   -0.449582    0.561951
     24          1           0       -2.122344   -2.732924   -1.689558
     25          8           0       -2.572864   -2.272985   -0.972157
     26          1           0       -1.995113   -0.910293    1.426441
     27         29           0       -0.045041    0.837595   -0.258502
     28         17           0        0.468299    3.016519    0.162299
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6226871      0.4065869      0.3002264
 Leave Link  202 at Mon Jul 26 20:40:59 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1578.8687255282 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2164
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.63D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     139
 GePol: Fraction of low-weight points (<1% of avg)   =       6.42%
 GePol: Cavity surface area                          =    292.590 Ang**2
 GePol: Cavity volume                                =    304.236 Ang**3
 Leave Link  301 at Mon Jul 26 20:41:00 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.95D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.78D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 20:41:01 2021, MaxMem=  4294967296 cpu:        16.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 20:41:01 2021, MaxMem=  4294967296 cpu:         3.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30269.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999879   -0.012253    0.004357   -0.008545 Ang=  -1.78 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05832947051    
 Leave Link  401 at Mon Jul 26 20:41:26 2021, MaxMem=  4294967296 cpu:       321.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14048688.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.33D-15 for   2152.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.34D-15 for   1614    205.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.33D-15 for   2152.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.49D-11 for   2164   1507.
 E= -2747.54336309869    
 DIIS: error= 1.25D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.54336309869     IErMin= 1 ErrMin= 1.25D-02
 ErrMax= 1.25D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-01 BMatP= 2.59D-01
 IDIUse=3 WtCom= 8.75D-01 WtEn= 1.25D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=6.29D-02 MaxDP=9.28D+00              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.86D-02    CP:  1.29D+00
 E= -2745.30084410186     Delta-E=        2.242518996828 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 8.04D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.54336309869     IErMin= 1 ErrMin= 1.25D-02
 ErrMax= 8.04D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.84D+01 BMatP= 2.59D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.987D+00 0.133D-01
 Coeff:      0.987D+00 0.133D-01
 Gap=     0.082 Goal=   None    Shift=    0.000
 Gap=     0.438 Goal=   None    Shift=    0.000
 RMSDP=1.10D-01 MaxDP=1.55D+01 DE= 2.24D+00 OVMax= 5.16D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  7.06D-03    CP:  1.04D+00 -3.45D-02
 E= -2747.59561808075     Delta-E=       -2.294773978893 Rises=F Damp=F
 DIIS: error= 2.29D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.59561808075     IErMin= 3 ErrMin= 2.29D-03
 ErrMax= 2.29D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.66D-02 BMatP= 2.59D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.508D-01 0.234D-01 0.103D+01
 Coeff:     -0.508D-01 0.234D-01 0.103D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.99D-03 MaxDP=2.60D-01 DE=-2.29D+00 OVMax= 1.34D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.16D-03    CP:  1.03D+00 -1.58D-02  9.82D-01
 E= -2747.59882961150     Delta-E=       -0.003211530745 Rises=F Damp=F
 DIIS: error= 5.68D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.59882961150     IErMin= 4 ErrMin= 5.68D-04
 ErrMax= 5.68D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.25D-03 BMatP= 1.66D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.217D-01 0.448D-02 0.205D+00 0.812D+00
 Coeff:     -0.217D-01 0.448D-02 0.205D+00 0.812D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.06D-03 MaxDP=1.55D-01 DE=-3.21D-03 OVMax= 7.56D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.22D-04    CP:  1.02D+00 -8.39D-03  9.35D-01  1.19D+00
 E= -2747.59898255063     Delta-E=       -0.000152939128 Rises=F Damp=F
 DIIS: error= 5.73D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.59898255063     IErMin= 4 ErrMin= 5.68D-04
 ErrMax= 5.73D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.48D-04 BMatP= 1.25D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.591D-02-0.909D-03-0.798D-02 0.468D+00 0.547D+00
 Coeff:     -0.591D-02-0.909D-03-0.798D-02 0.468D+00 0.547D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.89D-04 MaxDP=1.36D-02 DE=-1.53D-04 OVMax= 3.66D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.20D-04    CP:  1.02D+00 -9.90D-03  9.46D-01  1.20D+00  8.36D-01
 E= -2747.59915922366     Delta-E=       -0.000176673036 Rises=F Damp=F
 DIIS: error= 6.26D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.59915922366     IErMin= 6 ErrMin= 6.26D-05
 ErrMax= 6.26D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.04D-05 BMatP= 9.48D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.191D-02-0.722D-03 0.179D-02 0.603D-01 0.111D+00 0.829D+00
 Coeff:     -0.191D-02-0.722D-03 0.179D-02 0.603D-01 0.111D+00 0.829D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.70D-04 MaxDP=3.97D-02 DE=-1.77D-04 OVMax= 1.07D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.76D-05    CP:  1.02D+00 -1.18D-02  9.55D-01  1.15D+00  7.06D-01
                    CP:  1.00D+00
 E= -2747.59916943016     Delta-E=       -0.000010206493 Rises=F Damp=F
 DIIS: error= 4.61D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.59916943016     IErMin= 7 ErrMin= 4.61D-05
 ErrMax= 4.61D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.26D-06 BMatP= 3.04D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.298D-03-0.138D-03 0.680D-02-0.514D-01-0.539D-01 0.263D+00
 Coeff-Com:  0.836D+00
 Coeff:     -0.298D-03-0.138D-03 0.680D-02-0.514D-01-0.539D-01 0.263D+00
 Coeff:      0.836D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.58D-05 MaxDP=1.01D-02 DE=-1.02D-05 OVMax= 1.11D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.36D-05    CP:  1.02D+00 -1.26D-02  9.59D-01  1.13D+00  6.69D-01
                    CP:  1.06D+00  1.19D+00
 E= -2747.59917389540     Delta-E=       -0.000004465242 Rises=F Damp=F
 DIIS: error= 3.73D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.59917389540     IErMin= 8 ErrMin= 3.73D-05
 ErrMax= 3.73D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.13D-06 BMatP= 7.26D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.172D-03 0.305D-04-0.162D-03-0.154D-01-0.218D-01-0.516D-01
 Coeff-Com:  0.241D+00 0.848D+00
 Coeff:      0.172D-03 0.305D-04-0.162D-03-0.154D-01-0.218D-01-0.516D-01
 Coeff:      0.241D+00 0.848D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.81D-05 MaxDP=3.19D-03 DE=-4.47D-06 OVMax= 9.62D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.28D-05    CP:  1.02D+00 -1.26D-02  9.59D-01  1.12D+00  6.76D-01
                    CP:  1.05D+00  1.21D+00  1.63D+00
 E= -2747.59917655461     Delta-E=       -0.000002659208 Rises=F Damp=F
 DIIS: error= 3.34D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.59917655461     IErMin= 9 ErrMin= 3.34D-05
 ErrMax= 3.34D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.28D-06 BMatP= 2.13D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.961D-04 0.578D-04-0.728D-03 0.133D-01 0.115D-01-0.974D-01
 Coeff-Com: -0.304D+00-0.157D-01 0.139D+01
 Coeff:      0.961D-04 0.578D-04-0.728D-03 0.133D-01 0.115D-01-0.974D-01
 Coeff:     -0.304D+00-0.157D-01 0.139D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.42D-05 MaxDP=5.41D-03 DE=-2.66D-06 OVMax= 1.58D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  9.14D-06    CP:  1.02D+00 -1.29D-02  9.61D-01  1.11D+00  6.61D-01
                    CP:  1.06D+00  1.27D+00  2.39D+00  2.11D+00
 E= -2747.59917994779     Delta-E=       -0.000003393182 Rises=F Damp=F
 DIIS: error= 2.67D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.59917994779     IErMin=10 ErrMin= 2.67D-05
 ErrMax= 2.67D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.53D-07 BMatP= 1.28D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.112D-03-0.258D-04 0.125D-02 0.579D-02 0.984D-02 0.513D-01
 Coeff-Com: -0.162D+00-0.771D+00-0.119D+00 0.198D+01
 Coeff:     -0.112D-03-0.258D-04 0.125D-02 0.579D-02 0.984D-02 0.513D-01
 Coeff:     -0.162D+00-0.771D+00-0.119D+00 0.198D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.37D-05 MaxDP=8.84D-03 DE=-3.39D-06 OVMax= 2.73D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.24D-05    CP:  1.02D+00 -1.32D-02  9.64D-01  1.10D+00  6.49D-01
                    CP:  1.05D+00  1.29D+00  3.00D+00  3.00D+00  2.63D+00
 E= -2747.59918385188     Delta-E=       -0.000003904095 Rises=F Damp=F
 DIIS: error= 1.62D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.59918385188     IErMin=11 ErrMin= 1.62D-05
 ErrMax= 1.62D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.67D-07 BMatP= 7.53D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.604D-04-0.257D-04-0.843D-03-0.129D-02 0.364D-02 0.760D-01
 Coeff-Com:  0.135D+00-0.261D+00-0.812D+00 0.641D+00 0.122D+01
 Coeff:     -0.604D-04-0.257D-04-0.843D-03-0.129D-02 0.364D-02 0.760D-01
 Coeff:      0.135D+00-0.261D+00-0.812D+00 0.641D+00 0.122D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.49D-05 MaxDP=4.49D-03 DE=-3.90D-06 OVMax= 1.82D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.04D-05    CP:  1.02D+00 -1.32D-02  9.64D-01  1.10D+00  6.54D-01
                    CP:  1.02D+00  1.24D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.05D+00
 E= -2747.59918516782     Delta-E=       -0.000001315932 Rises=F Damp=F
 DIIS: error= 8.34D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.59918516782     IErMin=12 ErrMin= 8.34D-06
 ErrMax= 8.34D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.30D-07 BMatP= 3.67D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.413D-04-0.446D-07-0.195D-02-0.518D-03 0.158D-02 0.206D-01
 Coeff-Com:  0.128D+00 0.154D+00-0.300D+00-0.461D+00 0.441D+00 0.102D+01
 Coeff:      0.413D-04-0.446D-07-0.195D-02-0.518D-03 0.158D-02 0.206D-01
 Coeff:      0.128D+00 0.154D+00-0.300D+00-0.461D+00 0.441D+00 0.102D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.05D-05 MaxDP=3.13D-03 DE=-1.32D-06 OVMax= 8.84D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.39D-06    CP:  1.02D+00 -1.32D-02  9.64D-01  1.10D+00  6.60D-01
                    CP:  1.00D+00  1.19D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.52D+00  1.92D+00
 E= -2747.59918542809     Delta-E=       -0.000000260270 Rises=F Damp=F
 DIIS: error= 3.86D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.59918542809     IErMin=13 ErrMin= 3.86D-06
 ErrMax= 3.86D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.77D-08 BMatP= 1.30D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.428D-04 0.498D-05-0.950D-03 0.575D-04 0.191D-03-0.272D-02
 Coeff-Com:  0.362D-01 0.110D+00 0.178D-01-0.327D+00-0.569D-01 0.483D+00
 Coeff-Com:  0.741D+00
 Coeff:      0.428D-04 0.498D-05-0.950D-03 0.575D-04 0.191D-03-0.272D-02
 Coeff:      0.362D-01 0.110D+00 0.178D-01-0.327D+00-0.569D-01 0.483D+00
 Coeff:      0.741D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.28D-06 MaxDP=1.21D-03 DE=-2.60D-07 OVMax= 2.53D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.57D-06    CP:  1.02D+00 -1.32D-02  9.64D-01  1.10D+00  6.63D-01
                    CP:  9.95D-01  1.18D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.65D+00  2.25D+00  1.51D+00
 E= -2747.59918545694     Delta-E=       -0.000000028851 Rises=F Damp=F
 DIIS: error= 2.61D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.59918545694     IErMin=14 ErrMin= 2.61D-06
 ErrMax= 2.61D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.77D-09 BMatP= 2.77D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.521D-05 0.155D-05 0.140D-03-0.380D-04-0.407D-03-0.240D-02
 Coeff-Com: -0.139D-01-0.175D-01 0.490D-01 0.372D-01-0.863D-01-0.902D-01
 Coeff-Com:  0.170D+00 0.954D+00
 Coeff:      0.521D-05 0.155D-05 0.140D-03-0.380D-04-0.407D-03-0.240D-02
 Coeff:     -0.139D-01-0.175D-01 0.490D-01 0.372D-01-0.863D-01-0.902D-01
 Coeff:      0.170D+00 0.954D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.92D-06 MaxDP=6.76D-04 DE=-2.89D-08 OVMax= 7.24D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  7.75D-07    CP:  1.02D+00 -1.32D-02  9.64D-01  1.10D+00  6.65D-01
                    CP:  9.94D-01  1.17D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.70D+00  2.35D+00  1.77D+00  1.52D+00
 E= -2747.59918546502     Delta-E=       -0.000000008081 Rises=F Damp=F
 DIIS: error= 2.06D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.59918546502     IErMin=15 ErrMin= 2.06D-06
 ErrMax= 2.06D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.35D-09 BMatP= 5.77D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.102D-04-0.856D-06 0.347D-03-0.267D-05-0.240D-03-0.734D-03
 Coeff-Com: -0.170D-01-0.396D-01 0.158D-01 0.115D+00-0.194D-01-0.187D+00
 Coeff-Com: -0.170D+00 0.377D+00 0.925D+00
 Coeff:     -0.102D-04-0.856D-06 0.347D-03-0.267D-05-0.240D-03-0.734D-03
 Coeff:     -0.170D-01-0.396D-01 0.158D-01 0.115D+00-0.194D-01-0.187D+00
 Coeff:     -0.170D+00 0.377D+00 0.925D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.64D-06 MaxDP=4.46D-04 DE=-8.08D-09 OVMax= 4.38D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.86D-07    CP:  1.02D+00 -1.32D-02  9.64D-01  1.10D+00  6.66D-01
                    CP:  9.93D-01  1.16D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.73D+00  2.40D+00  1.87D+00  1.85D+00  1.57D+00
 E= -2747.59918547120     Delta-E=       -0.000000006183 Rises=F Damp=F
 DIIS: error= 1.79D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.59918547120     IErMin=16 ErrMin= 1.79D-06
 ErrMax= 1.79D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.03D-09 BMatP= 3.35D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.194D-05-0.367D-06-0.163D-03-0.613D-04 0.156D-03 0.735D-03
 Coeff-Com:  0.157D-01 0.329D-01-0.348D-01-0.809D-01 0.598D-01 0.148D+00
 Coeff-Com: -0.420D-01-0.765D+00-0.364D+00 0.203D+01
 Coeff:     -0.194D-05-0.367D-06-0.163D-03-0.613D-04 0.156D-03 0.735D-03
 Coeff:      0.157D-01 0.329D-01-0.348D-01-0.809D-01 0.598D-01 0.148D+00
 Coeff:     -0.420D-01-0.765D+00-0.364D+00 0.203D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.96D-06 MaxDP=3.32D-04 DE=-6.18D-09 OVMax= 6.97D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.85D-07    CP:  1.02D+00 -1.32D-02  9.64D-01  1.10D+00  6.67D-01
                    CP:  9.92D-01  1.16D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.78D+00  2.41D+00  1.79D+00  1.82D+00  2.26D+00
                    CP:  3.00D+00
 E= -2747.59918547979     Delta-E=       -0.000000008588 Rises=F Damp=F
 DIIS: error= 1.18D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.59918547979     IErMin=17 ErrMin= 1.18D-06
 ErrMax= 1.18D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.92D-10 BMatP= 2.03D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.700D-05 0.527D-07-0.281D-03 0.209D-03 0.392D-03 0.392D-03
 Coeff-Com:  0.104D-01 0.280D-01-0.595D-02-0.803D-01 0.609D-02 0.124D+00
 Coeff-Com:  0.114D+00-0.243D+00-0.624D+00-0.120D+00 0.179D+01
 Coeff:      0.700D-05 0.527D-07-0.281D-03 0.209D-03 0.392D-03 0.392D-03
 Coeff:      0.104D-01 0.280D-01-0.595D-02-0.803D-01 0.609D-02 0.124D+00
 Coeff:      0.114D+00-0.243D+00-0.624D+00-0.120D+00 0.179D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.32D-06 MaxDP=7.80D-04 DE=-8.59D-09 OVMax= 8.48D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.01D-06    CP:  1.02D+00 -1.31D-02  9.64D-01  1.10D+00  6.68D-01
                    CP:  9.90D-01  1.14D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.85D+00  2.38D+00  1.58D+00  1.57D+00  2.91D+00
                    CP:  3.00D+00  2.82D+00
 E= -2747.59918548586     Delta-E=       -0.000000006075 Rises=F Damp=F
 DIIS: error= 5.60D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.59918548586     IErMin=18 ErrMin= 5.60D-07
 ErrMax= 5.60D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.34D-10 BMatP= 9.92D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.329D-05 0.557D-06-0.973D-06 0.271D-04-0.482D-04-0.419D-03
 Coeff-Com: -0.384D-02-0.584D-02 0.153D-01 0.991D-02-0.266D-01-0.267D-01
 Coeff-Com:  0.590D-01 0.296D+00-0.721D-02-0.105D+01 0.518D+00 0.122D+01
 Coeff:      0.329D-05 0.557D-06-0.973D-06 0.271D-04-0.482D-04-0.419D-03
 Coeff:     -0.384D-02-0.584D-02 0.153D-01 0.991D-02-0.266D-01-0.267D-01
 Coeff:      0.590D-01 0.296D+00-0.721D-02-0.105D+01 0.518D+00 0.122D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.21D-06 MaxDP=4.81D-04 DE=-6.07D-09 OVMax= 5.44D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  7.65D-07    CP:  1.02D+00 -1.31D-02  9.64D-01  1.10D+00  6.68D-01
                    CP:  9.89D-01  1.14D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.90D+00  2.34D+00  1.40D+00  1.30D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.64D+00
 E= -2747.59918548753     Delta-E=       -0.000000001663 Rises=F Damp=F
 DIIS: error= 1.98D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.59918548753     IErMin=19 ErrMin= 1.98D-07
 ErrMax= 1.98D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.51D-11 BMatP= 3.34D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.123D-05-0.140D-07 0.828D-04-0.869D-04-0.152D-03-0.139D-03
 Coeff-Com: -0.327D-02-0.874D-02 0.328D-02 0.236D-01-0.439D-02-0.366D-01
 Coeff-Com: -0.239D-01 0.108D+00 0.168D+00-0.109D+00-0.425D+00 0.169D+00
 Coeff-Com:  0.114D+01
 Coeff:     -0.123D-05-0.140D-07 0.828D-04-0.869D-04-0.152D-03-0.139D-03
 Coeff:     -0.327D-02-0.874D-02 0.328D-02 0.236D-01-0.439D-02-0.366D-01
 Coeff:     -0.239D-01 0.108D+00 0.168D+00-0.109D+00-0.425D+00 0.169D+00
 Coeff:      0.114D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.71D-07 MaxDP=1.16D-04 DE=-1.66D-09 OVMax= 1.82D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  6.91D-08    CP:  1.02D+00 -1.31D-02  9.64D-01  1.10D+00  6.68D-01
                    CP:  9.89D-01  1.14D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.91D+00  2.34D+00  1.34D+00  1.20D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.86D+00  1.40D+00
 E= -2747.59918548774     Delta-E=       -0.000000000218 Rises=F Damp=F
 DIIS: error= 8.37D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.59918548774     IErMin=20 ErrMin= 8.37D-08
 ErrMax= 8.37D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.43D-11 BMatP= 6.51D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.596D-06-0.135D-06-0.132D-05 0.639D-05 0.231D-04 0.844D-04
 Coeff-Com:  0.671D-03 0.893D-03-0.293D-02-0.133D-02 0.496D-02 0.473D-02
 Coeff-Com: -0.116D-01-0.588D-01-0.283D-02 0.215D+00-0.105D+00-0.246D+00
 Coeff-Com:  0.150D-01 0.119D+01
 Coeff:     -0.596D-06-0.135D-06-0.132D-05 0.639D-05 0.231D-04 0.844D-04
 Coeff:      0.671D-03 0.893D-03-0.293D-02-0.133D-02 0.496D-02 0.473D-02
 Coeff:     -0.116D-01-0.588D-01-0.283D-02 0.215D+00-0.105D+00-0.246D+00
 Coeff:      0.150D-01 0.119D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.73D-07 MaxDP=4.92D-05 DE=-2.18D-10 OVMax= 4.58D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.59918548780     Delta-E=       -0.000000000052 Rises=F Damp=F
 DIIS: error= 5.31D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.59918548780     IErMin=20 ErrMin= 5.31D-08
 ErrMax= 5.31D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.20D-12 BMatP= 1.43D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.989D-07-0.249D-04 0.274D-04 0.497D-04 0.883D-04 0.128D-02
 Coeff-Com:  0.296D-02-0.214D-02-0.754D-02 0.305D-02 0.126D-01 0.336D-02
 Coeff-Com: -0.536D-01-0.508D-01 0.109D+00 0.891D-01-0.138D+00-0.332D+00
 Coeff-Com:  0.414D+00 0.949D+00
 Coeff:      0.989D-07-0.249D-04 0.274D-04 0.497D-04 0.883D-04 0.128D-02
 Coeff:      0.296D-02-0.214D-02-0.754D-02 0.305D-02 0.126D-01 0.336D-02
 Coeff:     -0.536D-01-0.508D-01 0.109D+00 0.891D-01-0.138D+00-0.332D+00
 Coeff:      0.414D+00 0.949D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.70D-08 MaxDP=1.10D-05 DE=-5.18D-11 OVMax= 1.78D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  6.45D-08    CP:  1.00D+00
 E= -2747.59918548778     Delta-E=        0.000000000018 Rises=F Damp=F
 DIIS: error= 3.77D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.59918548780     IErMin=20 ErrMin= 3.77D-08
 ErrMax= 3.77D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.36D-12 BMatP= 5.20D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.410D-05 0.775D-05 0.943D-05 0.249D-04 0.154D-04 0.431D-04
 Coeff-Com:  0.176D-03-0.343D-03-0.442D-03 0.338D-03 0.221D-02 0.361D-02
 Coeff-Com: -0.478D-02-0.283D-01 0.352D-01 0.320D-01-0.597D-01-0.211D+00
 Coeff-Com:  0.167D+00 0.106D+01
 Coeff:     -0.410D-05 0.775D-05 0.943D-05 0.249D-04 0.154D-04 0.431D-04
 Coeff:      0.176D-03-0.343D-03-0.442D-03 0.338D-03 0.221D-02 0.361D-02
 Coeff:     -0.478D-02-0.283D-01 0.352D-01 0.320D-01-0.597D-01-0.211D+00
 Coeff:      0.167D+00 0.106D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.02D-08 MaxDP=8.37D-06 DE= 1.82D-11 OVMax= 9.70D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.38D-08    CP:  1.00D+00  1.52D+00
 E= -2747.59918548775     Delta-E=        0.000000000024 Rises=F Damp=F
 DIIS: error= 3.00D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.59918548780     IErMin=20 ErrMin= 3.00D-08
 ErrMax= 3.00D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.28D-13 BMatP= 1.36D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.304D-05-0.243D-05-0.572D-05-0.280D-04-0.975D-04 0.120D-03
 Coeff-Com:  0.126D-03-0.210D-03-0.234D-03 0.730D-03 0.515D-02 0.210D-02
 Coeff-Com: -0.158D-01-0.417D-02 0.237D-01 0.418D-01-0.831D-01-0.168D+00
 Coeff-Com:  0.665D-02 0.119D+01
 Coeff:     -0.304D-05-0.243D-05-0.572D-05-0.280D-04-0.975D-04 0.120D-03
 Coeff:      0.126D-03-0.210D-03-0.234D-03 0.730D-03 0.515D-02 0.210D-02
 Coeff:     -0.158D-01-0.417D-02 0.237D-01 0.418D-01-0.831D-01-0.168D+00
 Coeff:      0.665D-02 0.119D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.84D-08 MaxDP=2.29D-06 DE= 2.36D-11 OVMax= 7.82D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.11D-08    CP:  1.00D+00  1.68D+00  1.14D+00
 E= -2747.59918548774     Delta-E=        0.000000000013 Rises=F Damp=F
 DIIS: error= 2.47D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.59918548780     IErMin=20 ErrMin= 2.47D-08
 ErrMax= 2.47D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.16D-13 BMatP= 5.28D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.835D-06-0.116D-04 0.581D-04 0.186D-03-0.160D-03-0.337D-03
 Coeff-Com:  0.319D-03 0.596D-03-0.860D-03-0.497D-02-0.989D-03 0.194D-01
 Coeff-Com: -0.864D-02-0.242D-01 0.111D-02 0.121D+00-0.475D-03-0.458D+00
 Coeff-Com: -0.343D+00 0.170D+01
 Coeff:      0.835D-06-0.116D-04 0.581D-04 0.186D-03-0.160D-03-0.337D-03
 Coeff:      0.319D-03 0.596D-03-0.860D-03-0.497D-02-0.989D-03 0.194D-01
 Coeff:     -0.864D-02-0.242D-01 0.111D-02 0.121D+00-0.475D-03-0.458D+00
 Coeff:     -0.343D+00 0.170D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.53D-08 MaxDP=2.94D-06 DE= 1.27D-11 OVMax= 9.86D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  9.59D-09    CP:  1.00D+00  1.71D+00  1.49D+00  1.47D+00
 E= -2747.59918548781     Delta-E=       -0.000000000070 Rises=F Damp=F
 DIIS: error= 1.78D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.59918548781     IErMin=20 ErrMin= 1.78D-08
 ErrMax= 1.78D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.81D-13 BMatP= 3.16D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.103D-04 0.560D-04 0.885D-04-0.174D-03-0.151D-03 0.265D-03
 Coeff-Com:  0.329D-03-0.555D-03-0.415D-02-0.159D-02 0.125D-01 0.152D-02
 Coeff-Com: -0.172D-01-0.255D-01 0.608D-01 0.107D+00-0.469D-01-0.750D+00
 Coeff-Com:  0.141D+00 0.152D+01
 Coeff:      0.103D-04 0.560D-04 0.885D-04-0.174D-03-0.151D-03 0.265D-03
 Coeff:      0.329D-03-0.555D-03-0.415D-02-0.159D-02 0.125D-01 0.152D-02
 Coeff:     -0.172D-01-0.255D-01 0.608D-01 0.107D+00-0.469D-01-0.750D+00
 Coeff:      0.141D+00 0.152D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.84D-08 MaxDP=3.18D-06 DE=-7.00D-11 OVMax= 1.03D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  4.74D-09    CP:  1.00D+00  1.70D+00  1.84D+00  1.79D+00  2.31D+00
 E= -2747.59918548776     Delta-E=        0.000000000053 Rises=F Damp=F
 DIIS: error= 1.08D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.59918548781     IErMin=20 ErrMin= 1.08D-08
 ErrMax= 1.08D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.99D-14 BMatP= 1.81D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.748D-04-0.167D-03 0.206D-03 0.323D-03-0.338D-03-0.646D-03
 Coeff-Com:  0.755D-03 0.470D-02 0.154D-02-0.176D-01 0.602D-02 0.224D-01
 Coeff-Com:  0.356D-02-0.111D+00-0.634D-02 0.395D+00 0.369D+00-0.155D+01
 Coeff-Com: -0.459D-01 0.193D+01
 Coeff:     -0.748D-04-0.167D-03 0.206D-03 0.323D-03-0.338D-03-0.646D-03
 Coeff:      0.755D-03 0.470D-02 0.154D-02-0.176D-01 0.602D-02 0.224D-01
 Coeff:      0.356D-02-0.111D+00-0.634D-02 0.395D+00 0.369D+00-0.155D+01
 Coeff:     -0.459D-01 0.193D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.50D-08 MaxDP=3.03D-06 DE= 5.28D-11 OVMax= 1.29D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  6.34D-09    CP:  1.00D+00  1.75D+00  2.24D+00  2.47D+00  3.00D+00
                    CP:  2.09D+00
 E= -2747.59918548772     Delta-E=        0.000000000040 Rises=F Damp=F
 DIIS: error= 2.39D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.59918548781     IErMin=20 ErrMin= 2.39D-09
 ErrMax= 2.39D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.25D-14 BMatP= 7.99D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-8.21D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-8.56D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-8.62D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-8.91D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-8.93D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.173D-03 0.748D-03 0.819D-04-0.350D-02 0.161D-02 0.421D-02
 Coeff-Com:  0.111D-02-0.203D-01-0.840D-02 0.627D-01 0.130D+00-0.191D+00
 Coeff-Com: -0.267D+00 0.211D+00 0.108D+01
 Coeff:      0.173D-03 0.748D-03 0.819D-04-0.350D-02 0.161D-02 0.421D-02
 Coeff:      0.111D-02-0.203D-01-0.840D-02 0.627D-01 0.130D+00-0.191D+00
 Coeff:     -0.267D+00 0.211D+00 0.108D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.46D-08 MaxDP=1.90D-06 DE= 4.00D-11 OVMax= 3.28D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  4.23D-09    CP:  1.00D+00  1.75D+00  2.41D+00  2.61D+00  3.00D+00
                    CP:  2.50D+00  1.61D+00
 E= -2747.59918548773     Delta-E=       -0.000000000013 Rises=F Damp=F
 DIIS: error= 1.48D-09 at cycle  28 NSaved=  16.
 NSaved=16 IEnMin=13 EnMin= -2747.59918548781     IErMin=16 ErrMin= 1.48D-09
 ErrMax= 1.48D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.93D-15 BMatP= 1.25D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-6.26D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.110D-03 0.364D-04-0.135D-03-0.223D-03-0.186D-03 0.168D-02
 Coeff-Com:  0.416D-02-0.891D-02-0.321D-01 0.295D-01 0.145D+00-0.126D+00
 Coeff-Com: -0.197D+00 0.361D+00 0.825D+00
 Coeff:      0.110D-03 0.364D-04-0.135D-03-0.223D-03-0.186D-03 0.168D-02
 Coeff:      0.416D-02-0.891D-02-0.321D-01 0.295D-01 0.145D+00-0.126D+00
 Coeff:     -0.197D+00 0.361D+00 0.825D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.00D-09 MaxDP=3.26D-07 DE=-1.27D-11 OVMax= 7.46D-08

 Error on total polarization charges =  0.01482
 SCF Done:  E(UBHandHLYP) =  -2747.59918549     A.U. after   28 cycles
            NFock= 28  Conv=0.30D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739212328631D+03 PE=-9.664530134474D+03 EE= 2.598849894827D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Mon Jul 26 20:47:07 2021, MaxMem=  4294967296 cpu:      4815.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15798981D+03


 **** Warning!!: The largest beta MO coefficient is  0.15931763D+03

 Leave Link  801 at Mon Jul 26 20:47:07 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 20:47:09 2021, MaxMem=  4294967296 cpu:        27.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 20:47:10 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     267
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 20:52:34 2021, MaxMem=  4294967296 cpu:      4536.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.10D+02 2.78D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.03D+01 5.14D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.04D-01 1.85D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.03D-03 8.15D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 5.23D-05 7.88D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.23D-07 3.56D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.13D-09 4.09D-06.
     28 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.24D-11 3.93D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.18D-13 2.73D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.58D-15 3.30D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 3.41D-15 5.74D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   620 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.19 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 21:14:45 2021, MaxMem=  4294967296 cpu:     18722.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     267
 Leave Link  701 at Mon Jul 26 21:15:06 2021, MaxMem=  4294967296 cpu:       278.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 21:15:06 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 21:19:02 2021, MaxMem=  4294967296 cpu:      3402.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.10470369D+00-3.81440374D+00-8.04141128D-01
 Polarizability= 1.65418633D+02 1.20021817D+00 1.62772687D+02
                -8.68934444D+00 3.08004038D+00 1.37383383D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000025545   -0.001237704    0.000009549
      2        6          -0.000019184    0.000051037    0.001554486
      3        6          -0.000249035   -0.000077394   -0.001680532
      4        1           0.000235457   -0.000302098   -0.000333855
      5        1           0.000069425    0.000475227    0.000523390
      6        1          -0.000591504    0.000634453    0.000003404
      7        7           0.000326179    0.000215688    0.000063825
      8        1           0.000763151    0.000330548   -0.001068244
      9        1          -0.000245568    0.000201112    0.000146755
     10        1           0.000411495   -0.000365158   -0.000376121
     11        8          -0.000655499   -0.000332652    0.001179329
     12        1          -0.000134592    0.000075715   -0.000017875
     13        8           0.000691519    0.000059488    0.000137628
     14        1           0.000318159   -0.000419279   -0.000551314
     15        6          -0.001100692   -0.000324183    0.000925993
     16        8          -0.000800019    0.000181788    0.000021239
     17        1           0.000129377    0.000661980    0.000764733
     18        1          -0.000658885    0.000388850   -0.000139676
     19        1          -0.000151447   -0.000085149    0.000633268
     20        6           0.000878621   -0.000555196    0.000317850
     21        1           0.000772025   -0.000506631   -0.000020679
     22        7           0.000728322    0.000572421    0.000918878
     23        6           0.000777554   -0.000340091   -0.002452167
     24        1          -0.000038103    0.000009129   -0.000023543
     25        8           0.000219478   -0.000375898    0.000242165
     26        1          -0.001465922    0.000321843    0.000029633
     27       29           0.000112808    0.000414799   -0.000445442
     28       17          -0.000297574    0.000327357   -0.000362673
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002452167 RMS     0.000622593
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jul 26 21:19:02 2021, MaxMem=  4294967296 cpu:         4.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.002100814 RMS     0.000516989
 Search for a local minimum.
 Step number  11 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .51699D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -5.46D-03 DEPred=-6.09D-03 R= 8.96D-01
 TightC=F SS=  1.41D+00  RLast= 1.43D+00 DXNew= 3.3941D+00 4.3019D+00
 Trust test= 8.96D-01 RLast= 1.43D+00 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  0 -1  0  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00094   0.00161   0.00225   0.00255   0.00288
     Eigenvalues ---    0.00327   0.00407   0.01224   0.01500   0.01927
     Eigenvalues ---    0.01996   0.02014   0.02724   0.02842   0.02992
     Eigenvalues ---    0.03396   0.03761   0.03960   0.04112   0.04452
     Eigenvalues ---    0.04523   0.04699   0.04732   0.04878   0.05431
     Eigenvalues ---    0.05543   0.05820   0.06010   0.06182   0.06871
     Eigenvalues ---    0.06982   0.07191   0.08299   0.08848   0.09050
     Eigenvalues ---    0.09579   0.09897   0.10521   0.11163   0.11942
     Eigenvalues ---    0.13096   0.13347   0.14498   0.15525   0.15761
     Eigenvalues ---    0.15906   0.16063   0.17420   0.18400   0.20208
     Eigenvalues ---    0.24918   0.25228   0.25993   0.26027   0.30720
     Eigenvalues ---    0.31601   0.32478   0.34138   0.34231   0.36037
     Eigenvalues ---    0.36057   0.36140   0.36275   0.36608   0.36835
     Eigenvalues ---    0.37174   0.37194   0.46789   0.46972   0.47650
     Eigenvalues ---    0.47879   0.49977   0.51387   0.55178   0.55224
     Eigenvalues ---    0.74072   0.80887   0.88898
 RFO step:  Lambda=-9.24954939D-04 EMin= 9.44113994D-04
 Quintic linear search produced a step of  0.46284.
 Iteration  1 RMS(Cart)=  0.11487877 RMS(Int)=  0.00550668
 Iteration  2 RMS(Cart)=  0.00771912 RMS(Int)=  0.00100239
 Iteration  3 RMS(Cart)=  0.00002983 RMS(Int)=  0.00100211
 Iteration  4 RMS(Cart)=  0.00000002 RMS(Int)=  0.00100211
 ITry= 1 IFail=0 DXMaxC= 4.16D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85890   0.00148   0.00058  -0.00009   0.00049   2.85940
    R2        2.47251   0.00018   0.00112  -0.00088   0.00024   2.47275
    R3        2.29421  -0.00038  -0.00061   0.00062   0.00000   2.29422
    R4        2.87527  -0.00019  -0.00722   0.00286  -0.00436   2.87091
    R5        2.78086   0.00038   0.00084  -0.00047   0.00038   2.78123
    R6        2.05725  -0.00019  -0.00004  -0.00076  -0.00080   2.05645
    R7        2.04963   0.00028   0.00012   0.00024   0.00036   2.04999
    R8        2.04823  -0.00039   0.00037  -0.00146  -0.00109   2.04714
    R9        2.05204  -0.00003   0.00130   0.00037   0.00167   2.05371
   R10        1.90956  -0.00009   0.00020  -0.00032  -0.00012   1.90943
   R11        1.91241  -0.00004  -0.00001  -0.00015  -0.00016   1.91225
   R12        3.81497   0.00049  -0.00031   0.00150   0.00119   3.81617
   R13        1.81987  -0.00001  -0.00001  -0.00003  -0.00004   1.81983
   R14        2.05276  -0.00009  -0.00006   0.00061   0.00056   2.05332
   R15        2.04942   0.00006   0.00035  -0.00013   0.00022   2.04964
   R16        2.04731   0.00014   0.00010  -0.00001   0.00009   2.04740
   R17        2.86369   0.00165   0.00132   0.00519   0.00636   2.87004
   R18        4.06105   0.00001   0.00043  -0.00811  -0.00851   4.05254
   R19        2.30991   0.00001  -0.00049  -0.00146  -0.00105   2.30886
   R20        3.96071   0.00042  -0.00499  -0.00528  -0.00962   3.95109
   R21        1.91347  -0.00008   0.00033  -0.00137  -0.00104   1.91243
   R22        2.85744   0.00002   0.00038  -0.00312  -0.00253   2.85491
   R23        2.45343   0.00013   0.00123   0.00107   0.00230   2.45573
   R24        1.90889  -0.00012  -0.00003  -0.00061  -0.00064   1.90824
   R25        2.77800   0.00120   0.00004   0.00055  -0.00019   2.77781
   R26        3.80814   0.00022  -0.00034   0.00434   0.00320   3.81134
   R27        2.06093  -0.00080   0.00219  -0.00504  -0.00101   2.05991
   R28        1.82158   0.00000  -0.00009  -0.00017  -0.00025   1.82133
   R29        4.30439   0.00015   0.00036   0.00438   0.00474   4.30913
    A1        1.98150   0.00210  -0.00511   0.00810   0.00296   1.98445
    A2        2.14928  -0.00074   0.00528  -0.00421   0.00105   2.15034
    A3        2.15152  -0.00136   0.00020  -0.00397  -0.00379   2.14773
    A4        1.98049   0.00104  -0.01083   0.00959  -0.00121   1.97928
    A5        1.88309   0.00063   0.00540   0.00042   0.00561   1.88870
    A6        1.81736  -0.00025   0.00903   0.00215   0.01104   1.82840
    A7        1.98893  -0.00163  -0.00424  -0.00965  -0.01390   1.97503
    A8        1.91521  -0.00003  -0.00270  -0.00285  -0.00547   1.90975
    A9        1.86776   0.00033   0.00568   0.00101   0.00649   1.87425
   A10        1.90527   0.00060  -0.00304   0.00394   0.00088   1.90614
   A11        1.92666   0.00013  -0.00235   0.00440   0.00203   1.92868
   A12        1.94921  -0.00114  -0.00430  -0.00788  -0.01221   1.93700
   A13        1.88970  -0.00009   0.00314   0.00218   0.00530   1.89500
   A14        1.89674   0.00015   0.00399  -0.00193   0.00203   1.89877
   A15        1.89510   0.00037   0.00297  -0.00053   0.00242   1.89752
   A16        1.90786  -0.00031   0.00194  -0.00053   0.00142   1.90928
   A17        1.92903  -0.00063  -0.00216  -0.00331  -0.00547   1.92356
   A18        1.97443   0.00150   0.00606   0.00583   0.01188   1.98632
   A19        1.85121   0.00014  -0.00196  -0.00054  -0.00252   1.84869
   A20        1.95047  -0.00068  -0.00378  -0.00350  -0.00732   1.94314
   A21        1.84620  -0.00010  -0.00074   0.00162   0.00088   1.84708
   A22        1.92747  -0.00025   0.00051  -0.00266  -0.00215   1.92533
   A23        1.89805   0.00005   0.00030   0.00221   0.00178   1.89983
   A24        1.89578  -0.00003   0.00100  -0.00009  -0.00013   1.89565
   A25        1.94426  -0.00045   0.00145  -0.00887  -0.00269   1.94157
   A26        2.43770  -0.00048   0.01522  -0.00606   0.00351   2.44121
   A27        1.89339  -0.00034   0.00017   0.00001   0.00056   1.89395
   A28        1.90402   0.00042  -0.00090   0.00463   0.00166   1.90569
   A29        1.59425   0.00072   0.03023   0.01275   0.04504   1.63929
   A30        1.92744   0.00035  -0.00200   0.00230  -0.00107   1.92637
   A31        1.68931   0.00008  -0.04317  -0.00695  -0.04903   1.64028
   A32        1.95822   0.00035   0.00380   0.00946   0.01115   1.96937
   A33        2.11379   0.00001   0.00603   0.00674   0.01087   2.12466
   A34        2.14539   0.00006  -0.00136  -0.00020  -0.00062   2.14477
   A35        2.02311  -0.00007  -0.00459  -0.00664  -0.01027   2.01284
   A36        1.84950  -0.00005  -0.00169  -0.00177  -0.00427   1.84523
   A37        1.91905   0.00007  -0.00133   0.00462   0.00399   1.92304
   A38        1.88820  -0.00031   0.00019  -0.01168  -0.01068   1.87752
   A39        1.93212   0.00015   0.00055  -0.00369  -0.00124   1.93088
   A40        1.95633  -0.00007  -0.01203  -0.00993  -0.02055   1.93578
   A41        1.91695   0.00019   0.01383   0.02147   0.03095   1.94790
   A42        2.00910  -0.00020  -0.01055  -0.00592  -0.01486   1.99424
   A43        1.99543   0.00075  -0.00451  -0.00037  -0.00344   1.99200
   A44        1.84198  -0.00004   0.00421   0.01590   0.01702   1.85900
   A45        1.81582   0.00008   0.00971  -0.00151   0.00875   1.82456
   A46        1.86733   0.00000   0.00549  -0.00097   0.00491   1.87225
   A47        1.93488   0.00003  -0.00105   0.00068  -0.00038   1.93451
   A48        1.57577   0.00034   0.00425   0.00710   0.01141   1.58718
   A49        1.66214  -0.00029   0.00241  -0.00265  -0.00123   1.66091
   A50        1.37816  -0.00009   0.00279   0.00643   0.00818   1.38634
   A51        2.80695  -0.00017  -0.01397  -0.05803  -0.07188   2.73507
   A52        1.68241  -0.00004  -0.00818  -0.00660  -0.01205   1.67036
   A53        2.95392   0.00025   0.00704   0.01354   0.01959   2.97352
   A54        3.06235   0.00029  -0.00256  -0.00851  -0.01105   3.05130
    D1       -0.59657  -0.00079  -0.04018  -0.04896  -0.08913  -0.68570
    D2       -2.81763   0.00008  -0.03084  -0.04365  -0.07440  -2.89203
    D3        1.48505  -0.00043  -0.04333  -0.04595  -0.08935   1.39570
    D4        2.58892  -0.00076  -0.04794  -0.04708  -0.09502   2.49389
    D5        0.36785   0.00012  -0.03859  -0.04177  -0.08029   0.28756
    D6       -1.61265  -0.00039  -0.05109  -0.04407  -0.09525  -1.70790
    D7       -3.08111   0.00006  -0.00931   0.00393  -0.00535  -3.08647
    D8        0.01653   0.00004  -0.00134   0.00203   0.00067   0.01719
    D9       -3.04614  -0.00017  -0.18198   0.04859  -0.13344   3.10361
   D10        1.16186  -0.00051  -0.18253   0.04085  -0.14172   1.02014
   D11       -0.94832  -0.00031  -0.18177   0.04381  -0.13801  -1.08633
   D12       -0.88156   0.00022  -0.18732   0.04916  -0.13812  -1.01968
   D13       -2.95674  -0.00013  -0.18787   0.04142  -0.14641  -3.10315
   D14        1.21627   0.00008  -0.18710   0.04437  -0.14269   1.07357
   D15        1.21235  -0.00048  -0.18483   0.04193  -0.14288   1.06947
   D16       -0.86284  -0.00082  -0.18538   0.03419  -0.15117  -1.01400
   D17       -2.97302  -0.00061  -0.18461   0.03715  -0.14745  -3.12047
   D18       -2.74948   0.00020   0.02261   0.03675   0.05929  -2.69019
   D19        1.50248   0.00058   0.02508   0.03963   0.06465   1.56713
   D20       -0.56401   0.00016   0.02352   0.03602   0.05951  -0.50450
   D21        1.31753  -0.00048   0.03576   0.03089   0.06665   1.38418
   D22       -0.71369  -0.00010   0.03824   0.03377   0.07202  -0.64167
   D23       -2.78017  -0.00051   0.03668   0.03016   0.06687  -2.71330
   D24       -0.80289   0.00035   0.03779   0.03988   0.07770  -0.72519
   D25       -2.83411   0.00073   0.04027   0.04275   0.08306  -2.75105
   D26        1.38259   0.00031   0.03870   0.03914   0.07792   1.46051
   D27       -1.09694   0.00003   0.01191  -0.04954  -0.03759  -1.13453
   D28        2.36556   0.00018   0.02454   0.00974   0.03429   2.39985
   D29        1.06536   0.00023   0.01619  -0.04851  -0.03234   1.03302
   D30       -1.75533   0.00039   0.02882   0.01077   0.03954  -1.71579
   D31        3.07224   0.00000   0.01151  -0.04997  -0.03844   3.03380
   D32        0.25156   0.00015   0.02415   0.00931   0.03344   0.28499
   D33       -1.19873   0.00034   0.09962   0.01485   0.11503  -1.08370
   D34        0.93846   0.00075   0.09256   0.03160   0.12329   1.06175
   D35        2.98893   0.00029   0.09893   0.01463   0.11342   3.10236
   D36       -1.15706   0.00069   0.09186   0.03139   0.12168  -1.03538
   D37        0.90952   0.00023   0.10050   0.01037   0.11236   1.02188
   D38        3.04671   0.00064   0.09343   0.02712   0.12061  -3.11586
   D39        0.00466   0.00036   0.01130   0.01684   0.02875   0.03341
   D40       -3.08944   0.00013   0.00936   0.01946   0.02928  -3.06016
   D41        2.75844   0.00025   0.00926   0.02119   0.03006   2.78850
   D42       -0.30390  -0.00005   0.01182   0.02970   0.04111  -0.26280
   D43       -1.65757   0.00022   0.01819  -0.01711   0.00260  -1.65497
   D44        2.64035   0.00004  -0.04705  -0.06243  -0.10909   2.53126
   D45        0.42283  -0.00077  -0.03697  -0.07047  -0.10758   0.31525
   D46       -1.54009  -0.00079  -0.04833  -0.07491  -0.12350  -1.66358
   D47       -0.54556   0.00026  -0.04517  -0.06474  -0.10938  -0.65494
   D48       -2.76308  -0.00055  -0.03509  -0.07278  -0.10787  -2.87095
   D49        1.55718  -0.00057  -0.04645  -0.07722  -0.12378   1.43340
   D50        0.02038   0.00006  -0.00466   0.00405  -0.00058   0.01979
   D51       -3.07601  -0.00016  -0.00680   0.00621  -0.00061  -3.07662
   D52       -0.78674   0.00020   0.06320   0.08408   0.14651  -0.64023
   D53        1.43904   0.00043   0.04955   0.08859   0.13808   1.57712
   D54       -2.91768   0.00050   0.06430   0.09332   0.15754  -2.76014
   D55        1.25092   0.00027   0.06065   0.08251   0.14296   1.39388
   D56       -2.80649   0.00050   0.04700   0.08702   0.13453  -2.67196
   D57       -0.88002   0.00058   0.06176   0.09175   0.15399  -0.72603
   D58       -2.86266   0.00042   0.05543   0.08240   0.13773  -2.72493
   D59       -0.63688   0.00065   0.04178   0.08691   0.12930  -0.50758
   D60        1.28959   0.00072   0.05654   0.09164   0.14876   1.43835
   D61       -1.56756  -0.00047  -0.03568  -0.07772  -0.11301  -1.68057
   D62        1.24542  -0.00061  -0.04865  -0.13790  -0.18619   1.05923
   D63        2.68272  -0.00018  -0.02670  -0.06271  -0.09024   2.59248
   D64       -0.78749  -0.00032  -0.03968  -0.12288  -0.16342  -0.95090
   D65        0.52722  -0.00046  -0.02923  -0.06657  -0.09635   0.43086
   D66       -2.94298  -0.00060  -0.04221  -0.12674  -0.16953  -3.11252
         Item               Value     Threshold  Converged?
 Maximum Force            0.002101     0.000450     NO 
 RMS     Force            0.000517     0.000300     NO 
 Maximum Displacement     0.416361     0.001800     NO 
 RMS     Displacement     0.114541     0.001200     NO 
 Predicted change in Energy=-1.519497D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 21:19:03 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.008748   -1.375132    0.520895
      2          6           0        2.239720   -1.100612   -0.949085
      3          6           0        3.697989   -1.208333   -1.361243
      4          1           0        3.780644   -1.037641   -2.429346
      5          1           0        4.083234   -2.196079   -1.138792
      6          1           0        4.304823   -0.471964   -0.841050
      7          7           0        1.641556    0.204554   -1.272870
      8          1           0        1.659974   -1.861661   -1.467679
      9          1           0        1.398100    0.228109   -2.253248
     10          1           0        2.319791    0.943224   -1.137441
     11          8           0        2.739501   -2.351703    0.994755
     12          1           0        2.518972   -2.516929    1.917503
     13          8           0        1.192362   -0.774443    1.189174
     14          1           0       -4.297279    0.153839    0.671066
     15          6           0       -3.763757   -0.404437    1.435469
     16          8           0       -1.042756   -0.907491   -0.890993
     17          1           0       -2.211192    1.486189    0.610458
     18          1           0       -3.888443    0.098756    2.388182
     19          1           0       -4.199900   -1.393475    1.509078
     20          6           0       -1.974707   -1.235070   -0.172002
     21          1           0       -1.381714    1.145083    1.949630
     22          7           0       -1.599332    0.796244    1.027325
     23          6           0       -2.282924   -0.502289    1.112678
     24          1           0       -2.445622   -2.711185   -1.224669
     25          8           0       -2.734015   -2.259182   -0.423769
     26          1           0       -1.779872   -1.082637    1.886219
     27         29           0        0.061574    0.687728   -0.111711
     28         17           0        0.678565    2.863587    0.179317
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.513127   0.000000
     3  C    2.534522   1.519219   0.000000
     4  H    3.457953   2.137658   1.084809   0.000000
     5  H    2.780649   2.152808   1.083300   1.760417   0.000000
     6  H    2.818256   2.161370   1.086778   1.765626   1.763611
     7  N    2.418229   1.471765   2.496593   2.730601   3.426778
     8  H    2.076724   1.088228   2.142819   2.470031   2.468236
     9  H    3.261770   2.043199   2.854563   2.703636   3.785319
    10  H    2.867333   2.054057   2.564900   2.779736   3.600688
    11  O    1.308524   2.365063   2.788677   3.812506   2.526234
    12  H    1.874711   3.209559   3.721920   4.761849   3.448305
    13  O    1.214047   2.403227   3.601536   4.456699   3.974622
    14  H    6.490477   6.850613   8.361227   8.734130   8.889922
    15  C    5.924569   6.497115   8.009089   8.500337   8.450566
    16  O    3.394671   3.288665   4.773501   5.064450   5.291279
    17  H    5.099321   5.379064   6.787229   7.177202   7.499252
    18  H    6.358929   7.080270   8.562747   9.127698   9.014070
    19  H    6.286824   6.899062   8.405337   8.906565   8.733024
    20  C    4.045694   4.287579   5.796076   6.185358   6.209418
    21  H    4.459596   5.153686   6.504140   7.112640   7.111074
    22  N    4.241414   4.716204   6.146967   6.652507   6.777730
    23  C    4.419334   5.006313   6.510769   7.042684   6.961754
    24  H    4.967238   4.962089   6.326230   6.558841   6.549708
    25  O    4.916070   5.133838   6.584362   6.924976   6.854935
    26  H    4.037735   4.918983   6.369362   7.038854   6.690774
    27  Cu   2.906385   2.940013   4.287178   4.709545   5.054205
    28  Cl   4.455648   4.407421   5.298186   5.625619   6.239343
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.781571   0.000000
     8  H    3.052728   2.075460   0.000000
     9  H    3.306576   1.010429   2.247851   0.000000
    10  H    2.455801   1.011917   2.900309   1.614289   0.000000
    11  O    3.058404   3.589158   2.732966   4.359393   3.947019
    12  H    3.870500   4.284252   3.553409   5.117300   4.620066
    13  O    3.728367   2.687354   2.908534   3.591338   3.103967
    14  H    8.756386   6.249099   6.642691   6.402693   6.905031
    15  C    8.383859   6.076462   6.322075   6.375854   6.741336
    16  O    5.365518   2.930530   2.923655   3.017136   3.846115
    17  H    6.956989   4.475845   5.523828   4.776041   4.886693
    18  H    8.825150   6.632902   7.035327   7.036131   7.189250
    19  H    8.871449   6.664499   6.589265   6.937020   7.414216
    20  C    6.361011   4.044971   3.909258   4.224726   4.911186
    21  H    6.537541   4.517662   5.474520   5.121757   4.824095
    22  N    6.321252   4.018004   4.890049   4.479904   4.479659
    23  C    6.871419   4.646721   4.904343   5.041119   5.323300
    24  H    7.122485   5.020845   4.199603   4.946881   6.005953
    25  O    7.274168   5.092799   4.533753   5.158294   6.025420
    26  H    6.695852   4.831447   4.867037   5.380776   5.482140
    27  Cu   4.458922   2.019429   3.300442   2.565878   2.493380
    28  Cl   5.031580   3.179097   5.099385   3.657984   2.848731
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.963015   0.000000
    13  O    2.217925   2.307947   0.000000
    14  H    7.476550   7.426162   5.591628   0.000000
    15  C    6.802826   6.645876   4.976010   1.086568   0.000000
    16  O    4.466236   4.812883   3.056231   3.762761   3.615153
    17  H    6.275864   6.333070   4.126687   2.476003   2.581776
    18  H    7.202502   6.936737   5.292889   1.765975   1.084625
    19  H    7.024103   6.824383   5.437097   1.762364   1.083437
    20  C    4.983167   5.118823   3.477830   2.834462   2.544526
    21  H    5.488508   5.350394   3.299809   3.334338   2.887820
    22  N    5.360607   5.360034   3.207305   2.796162   2.508576
    23  C    5.353410   5.269224   3.486765   2.164059   1.518761
    24  H    5.651599   5.878620   4.776247   3.902667   3.759641
    25  O    5.655100   5.756897   4.496940   3.076545   2.820853
    26  H    4.778072   4.531912   3.068392   3.056601   2.144512
    27  Cu   4.199251   4.519552   2.260294   4.460648   4.268460
    28  Cl   5.666714   5.946288   3.810388   5.687142   5.656158
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.057663   0.000000
    18  H    4.456844   2.810417   0.000000
    19  H    3.995508   3.613163   1.759711   0.000000
    20  C    1.221797   2.841376   3.463527   2.793315   0.000000
    21  H    3.520950   1.611759   2.751512   3.818447   3.243160
    22  N    2.625344   1.012015   2.752899   3.433644   2.388624
    23  C    2.391005   2.052173   2.136786   2.150847   1.510752
    24  H    2.309261   4.587003   4.798978   3.505314   1.873175
    25  O    2.214887   3.920558   3.847030   2.575687   1.299516
    26  H    2.878701   2.900426   2.468548   2.468885   2.073034
    27  Cu   2.090825   2.514862   4.711580   5.011839   2.801291
    28  Cl   4.281301   3.230140   5.777624   6.609861   4.895127
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.009798   0.000000
    23  C    2.055845   1.469956   0.000000
    24  H    5.106748   4.253203   3.220075   0.000000
    25  O    4.364717   3.567745   2.377147   0.963804   0.000000
    26  H    2.263909   2.073762   1.090060   3.573936   2.762371
    27  Cu   2.557612   2.016876   2.900335   4.367759   4.073939
    28  Cl   3.214345   3.190900   4.579378   6.542920   6.184835
                   26         27         28
    26  H    0.000000
    27  Cu   3.242968   0.000000
    28  Cl   4.952788   2.280293   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.70D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.837286   -1.120424    0.873336
      2          6           0        2.346825   -0.866456   -0.528600
      3          6           0        3.861920   -0.899968   -0.635327
      4          1           0        4.150344   -0.749022   -1.670139
      5          1           0        4.244360   -1.858806   -0.306832
      6          1           0        4.312132   -0.118557   -0.028868
      7          7           0        1.760380    0.394744   -1.009796
      8          1           0        1.924047   -1.670917   -1.127217
      9          1           0        1.719686    0.382181   -2.019327
     10          1           0        2.358240    1.173833   -0.765746
     11          8           0        2.506103   -2.042683    1.517041
     12          1           0        2.112013   -2.199337    2.381651
     13          8           0        0.872681   -0.552410    1.343237
     14          1           0       -4.438493    0.048732   -0.298824
     15          6           0       -4.042905   -0.460723    0.575587
     16          8           0       -0.884861   -0.859945   -1.138097
     17          1           0       -2.454669    1.496392    0.016323
     18          1           0       -4.383692    0.055933    1.466286
     19          1           0       -4.433497   -1.471149    0.593289
     20          6           0       -1.925044   -1.223901   -0.610513
     21          1           0       -1.897254    1.233600    1.505616
     22          7           0       -1.905306    0.852135    0.570676
     23          6           0       -2.524355   -0.481074    0.560556
     24          1           0       -2.096455   -2.747932   -1.686028
     25          8           0       -2.563950   -2.295156   -0.975141
     26          1           0       -2.159281   -1.014094    1.438532
     27         29           0       -0.044763    0.812977   -0.206906
     28         17           0        0.387822    3.026557    0.128756
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6291272      0.4012895      0.2958539
 Leave Link  202 at Mon Jul 26 21:19:03 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1575.4784682101 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2173
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.20D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     125
 GePol: Fraction of low-weight points (<1% of avg)   =       5.75%
 GePol: Cavity surface area                          =    294.183 Ang**2
 GePol: Cavity volume                                =    304.377 Ang**3
 Leave Link  301 at Mon Jul 26 21:19:03 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.91D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.64D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 21:19:04 2021, MaxMem=  4294967296 cpu:        16.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 21:19:05 2021, MaxMem=  4294967296 cpu:         4.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30269.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999956   -0.006906    0.000081   -0.006322 Ang=  -1.07 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05889074330    
 Leave Link  401 at Mon Jul 26 21:19:14 2021, MaxMem=  4294967296 cpu:       131.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14165787.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.33D-15 for    330.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.51D-15 for   1586    128.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.11D-15 for    129.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.67D-11 for   1784   1719.
 E= -2747.57420294949    
 DIIS: error= 1.29D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.57420294949     IErMin= 1 ErrMin= 1.29D-02
 ErrMax= 1.29D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-01 BMatP= 1.80D-01
 IDIUse=3 WtCom= 8.71D-01 WtEn= 1.29D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=7.00D-02 MaxDP=1.13D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.59D-02    CP:  1.29D+00
 E= -2745.41891753059     Delta-E=        2.155285418894 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 8.73D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.57420294949     IErMin= 1 ErrMin= 1.29D-02
 ErrMax= 8.73D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.77D+01 BMatP= 1.80D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.991D+00 0.946D-02
 Coeff:      0.991D+00 0.946D-02
 Gap=     0.021 Goal=   None    Shift=    0.000
 Gap=     0.433 Goal=   None    Shift=    0.000
 RMSDP=1.17D-01 MaxDP=1.72D+01 DE= 2.16D+00 OVMax= 4.77D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.39D-03    CP:  1.02D+00 -2.72D-02
 E= -2747.59900429317     Delta-E=       -2.180086762580 Rises=F Damp=F
 DIIS: error= 1.72D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.59900429317     IErMin= 3 ErrMin= 1.72D-03
 ErrMax= 1.72D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.17D-03 BMatP= 1.80D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.292D-01 0.166D-01 0.101D+01
 Coeff:     -0.292D-01 0.166D-01 0.101D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.58D-03 MaxDP=2.11D-01 DE=-2.18D+00 OVMax= 6.31D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  8.67D-04    CP:  1.01D+00 -1.37D-02  9.81D-01
 E= -2747.60046751184     Delta-E=       -0.001463218669 Rises=F Damp=F
 DIIS: error= 3.36D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.60046751184     IErMin= 4 ErrMin= 3.36D-04
 ErrMax= 3.36D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.28D-04 BMatP= 8.17D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.154D-01 0.314D-02 0.231D+00 0.782D+00
 Coeff:     -0.154D-01 0.314D-02 0.231D+00 0.782D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.39D-04 MaxDP=1.39D-01 DE=-1.46D-03 OVMax= 4.71D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.03D-04    CP:  1.00D+00 -8.92D-03  9.44D-01  1.22D+00
 E= -2747.60057549023     Delta-E=       -0.000107978392 Rises=F Damp=F
 DIIS: error= 2.71D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.60057549023     IErMin= 5 ErrMin= 2.71D-04
 ErrMax= 2.71D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.19D-04 BMatP= 7.28D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.438D-02-0.873D-03-0.132D-02 0.427D+00 0.579D+00
 Coeff:     -0.438D-02-0.873D-03-0.132D-02 0.427D+00 0.579D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.34D-04 MaxDP=1.07D-02 DE=-1.08D-04 OVMax= 2.34D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  8.64D-05    CP:  1.00D+00 -1.00D-02  9.48D-01  1.21D+00  8.31D-01
 E= -2747.60066022731     Delta-E=       -0.000084737075 Rises=F Damp=F
 DIIS: error= 6.92D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.60066022731     IErMin= 6 ErrMin= 6.92D-05
 ErrMax= 6.92D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.21D-05 BMatP= 4.19D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.139D-02-0.610D-03-0.167D-02 0.737D-01 0.151D+00 0.779D+00
 Coeff:     -0.139D-02-0.610D-03-0.167D-02 0.737D-01 0.151D+00 0.779D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.58D-04 MaxDP=2.54D-02 DE=-8.47D-05 OVMax= 1.65D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.84D-05    CP:  1.00D+00 -1.11D-02  9.52D-01  1.17D+00  7.22D-01
                    CP:  1.09D+00
 E= -2747.60067101862     Delta-E=       -0.000010791311 Rises=F Damp=F
 DIIS: error= 6.07D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.60067101862     IErMin= 7 ErrMin= 6.07D-05
 ErrMax= 6.07D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.67D-06 BMatP= 2.21D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.473D-04-0.829D-04 0.484D-02-0.630D-01-0.739D-01 0.306D+00
 Coeff-Com:  0.826D+00
 Coeff:     -0.473D-04-0.829D-04 0.484D-02-0.630D-01-0.739D-01 0.306D+00
 Coeff:      0.826D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.69D-05 MaxDP=7.27D-03 DE=-1.08D-05 OVMax= 1.91D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.58D-05    CP:  1.01D+00 -1.16D-02  9.55D-01  1.14D+00  6.83D-01
                    CP:  1.24D+00  1.38D+00
 E= -2747.60067947539     Delta-E=       -0.000008456766 Rises=F Damp=F
 DIIS: error= 4.97D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.60067947539     IErMin= 8 ErrMin= 4.97D-05
 ErrMax= 4.97D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.76D-06 BMatP= 8.67D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.321D-03 0.100D-03-0.216D-02-0.106D-01-0.222D-01-0.156D+00
 Coeff-Com:  0.368D-01 0.115D+01
 Coeff:      0.321D-03 0.100D-03-0.216D-02-0.106D-01-0.222D-01-0.156D+00
 Coeff:      0.368D-01 0.115D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.74D-05 MaxDP=7.56D-03 DE=-8.46D-06 OVMax= 2.26D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.15D-05    CP:  1.00D+00 -1.14D-02  9.56D-01  1.14D+00  7.08D-01
                    CP:  1.25D+00  1.59D+00  2.32D+00
 E= -2747.60068732560     Delta-E=       -0.000007850218 Rises=F Damp=F
 DIIS: error= 4.40D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.60068732560     IErMin= 9 ErrMin= 4.40D-05
 ErrMax= 4.40D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.59D-06 BMatP= 3.76D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.927D-04 0.860D-04-0.328D-03 0.370D-01 0.376D-01-0.225D+00
 Coeff-Com: -0.662D+00-0.289D+00 0.210D+01
 Coeff:      0.927D-04 0.860D-04-0.328D-03 0.370D-01 0.376D-01-0.225D+00
 Coeff:     -0.662D+00-0.289D+00 0.210D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.08D-04 MaxDP=1.34D-02 DE=-7.85D-06 OVMax= 5.00D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.17D-05    CP:  1.00D+00 -1.14D-02  9.61D-01  1.11D+00  7.11D-01
                    CP:  1.33D+00  2.09D+00  3.00D+00  2.74D+00
 E= -2747.60069991021     Delta-E=       -0.000012584601 Rises=F Damp=F
 DIIS: error= 2.76D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.60069991021     IErMin=10 ErrMin= 2.76D-05
 ErrMax= 2.76D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.15D-06 BMatP= 2.59D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.129D-03-0.379D-04 0.131D-02 0.163D-01 0.233D-01 0.380D-01
 Coeff-Com: -0.233D+00-0.102D+01 0.803D+00 0.137D+01
 Coeff:     -0.129D-03-0.379D-04 0.131D-02 0.163D-01 0.233D-01 0.380D-01
 Coeff:     -0.233D+00-0.102D+01 0.803D+00 0.137D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.12D-04 MaxDP=1.25D-02 DE=-1.26D-05 OVMax= 4.86D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.64D-05    CP:  1.00D+00 -1.13D-02  9.65D-01  1.09D+00  7.32D-01
                    CP:  1.33D+00  2.46D+00  3.00D+00  3.00D+00  2.29D+00
 E= -2747.60070624396     Delta-E=       -0.000006333755 Rises=F Damp=F
 DIIS: error= 1.15D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.60070624396     IErMin=11 ErrMin= 1.15D-05
 ErrMax= 1.15D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.72D-07 BMatP= 1.15D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.683D-04-0.285D-04-0.110D-02-0.315D-02 0.297D-02 0.101D+00
 Coeff-Com:  0.164D+00-0.298D+00-0.452D+00 0.479D+00 0.101D+01
 Coeff:     -0.683D-04-0.285D-04-0.110D-02-0.315D-02 0.297D-02 0.101D+00
 Coeff:      0.164D+00-0.298D+00-0.452D+00 0.479D+00 0.101D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.46D-05 MaxDP=5.97D-03 DE=-6.33D-06 OVMax= 1.99D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  7.10D-06    CP:  1.00D+00 -1.11D-02  9.65D-01  1.09D+00  7.57D-01
                    CP:  1.29D+00  2.50D+00  3.00D+00  3.00D+00  2.80D+00
                    CP:  1.50D+00
 E= -2747.60070723754     Delta-E=       -0.000000993578 Rises=F Damp=F
 DIIS: error= 6.51D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.60070723754     IErMin=12 ErrMin= 6.51D-06
 ErrMax= 6.51D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.26D-07 BMatP= 3.72D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.255D-04-0.120D-05-0.273D-02 0.155D-03 0.427D-02 0.286D-01
 Coeff-Com:  0.105D+00 0.154D+00-0.334D+00-0.217D+00 0.269D+00 0.993D+00
 Coeff:      0.255D-04-0.120D-05-0.273D-02 0.155D-03 0.427D-02 0.286D-01
 Coeff:      0.105D+00 0.154D+00-0.334D+00-0.217D+00 0.269D+00 0.993D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.58D-05 MaxDP=4.46D-03 DE=-9.94D-07 OVMax= 5.94D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.07D-06    CP:  1.00D+00 -1.10D-02  9.65D-01  1.10D+00  7.74D-01
                    CP:  1.26D+00  2.45D+00  3.00D+00  3.00D+00  2.93D+00
                    CP:  1.67D+00  1.95D+00
 E= -2747.60070736721     Delta-E=       -0.000000129674 Rises=F Damp=F
 DIIS: error= 2.81D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.60070736721     IErMin=13 ErrMin= 2.81D-06
 ErrMax= 2.81D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.90D-08 BMatP= 1.26D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.280D-04 0.448D-05-0.105D-02 0.286D-03 0.107D-02-0.143D-03
 Coeff-Com:  0.200D-01 0.826D-01-0.575D-01-0.139D+00-0.431D-01 0.345D+00
 Coeff-Com:  0.792D+00
 Coeff:      0.280D-04 0.448D-05-0.105D-02 0.286D-03 0.107D-02-0.143D-03
 Coeff:      0.200D-01 0.826D-01-0.575D-01-0.139D+00-0.431D-01 0.345D+00
 Coeff:      0.792D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.90D-06 MaxDP=1.27D-03 DE=-1.30D-07 OVMax= 1.43D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  9.10D-07    CP:  1.00D+00 -1.10D-02  9.65D-01  1.10D+00  7.78D-01
                    CP:  1.25D+00  2.44D+00  3.00D+00  3.00D+00  2.96D+00
                    CP:  1.73D+00  2.31D+00  1.36D+00
 E= -2747.60070738870     Delta-E=       -0.000000021483 Rises=F Damp=F
 DIIS: error= 2.87D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.60070738870     IErMin=13 ErrMin= 2.81D-06
 ErrMax= 2.87D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.59D-09 BMatP= 1.90D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.417D-05 0.158D-05 0.327D-03-0.201D-03-0.973D-03-0.404D-02
 Coeff-Com: -0.154D-01-0.249D-01 0.575D-01 0.252D-01-0.578D-01-0.144D+00
 Coeff-Com:  0.224D+00 0.940D+00
 Coeff:      0.417D-05 0.158D-05 0.327D-03-0.201D-03-0.973D-03-0.404D-02
 Coeff:     -0.154D-01-0.249D-01 0.575D-01 0.252D-01-0.578D-01-0.144D+00
 Coeff:      0.224D+00 0.940D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.38D-06 MaxDP=7.28D-04 DE=-2.15D-08 OVMax= 6.33D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  7.25D-07    CP:  1.00D+00 -1.10D-02  9.65D-01  1.10D+00  7.81D-01
                    CP:  1.24D+00  2.43D+00  3.00D+00  3.00D+00  2.98D+00
                    CP:  1.76D+00  2.46D+00  1.59D+00  1.65D+00
 E= -2747.60070740264     Delta-E=       -0.000000013944 Rises=F Damp=F
 DIIS: error= 2.52D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.60070740264     IErMin=15 ErrMin= 2.52D-06
 ErrMax= 2.52D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.91D-09 BMatP= 8.59D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.129D-04-0.192D-05 0.693D-03-0.358D-04-0.882D-03-0.364D-02
 Coeff-Com: -0.191D-01-0.454D-01 0.555D-01 0.766D-01-0.886D-02-0.241D+00
 Coeff-Com: -0.349D+00 0.397D+00 0.114D+01
 Coeff:     -0.129D-04-0.192D-05 0.693D-03-0.358D-04-0.882D-03-0.364D-02
 Coeff:     -0.191D-01-0.454D-01 0.555D-01 0.766D-01-0.886D-02-0.241D+00
 Coeff:     -0.349D+00 0.397D+00 0.114D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.40D-06 MaxDP=7.93D-04 DE=-1.39D-08 OVMax= 1.01D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  8.24D-07    CP:  1.00D+00 -1.09D-02  9.65D-01  1.10D+00  7.84D-01
                    CP:  1.24D+00  2.43D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.79D+00  2.56D+00  1.68D+00  2.39D+00  1.93D+00
 E= -2747.60070741864     Delta-E=       -0.000000015995 Rises=F Damp=F
 DIIS: error= 2.07D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.60070741864     IErMin=16 ErrMin= 2.07D-06
 ErrMax= 2.07D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.62D-09 BMatP= 5.91D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.426D-05-0.403D-06-0.356D-03 0.202D-04 0.594D-03 0.148D-02
 Coeff-Com:  0.199D-01 0.582D-01-0.759D-01-0.691D-01 0.433D-01 0.264D+00
 Coeff-Com: -0.129D+00-0.107D+01-0.301D+00 0.226D+01
 Coeff:     -0.426D-05-0.403D-06-0.356D-03 0.202D-04 0.594D-03 0.148D-02
 Coeff:      0.199D-01 0.582D-01-0.759D-01-0.691D-01 0.433D-01 0.264D+00
 Coeff:     -0.129D+00-0.107D+01-0.301D+00 0.226D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.25D-06 MaxDP=1.05D-03 DE=-1.60D-08 OVMax= 2.02D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.03D-06    CP:  1.00D+00 -1.09D-02  9.65D-01  1.10D+00  7.86D-01
                    CP:  1.24D+00  2.44D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.85D+00  2.50D+00  1.56D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2747.60070743892     Delta-E=       -0.000000020289 Rises=F Damp=F
 DIIS: error= 1.03D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.60070743892     IErMin=17 ErrMin= 1.03D-06
 ErrMax= 1.03D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.11D-09 BMatP= 3.62D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.543D-05-0.529D-08-0.491D-03 0.255D-03 0.904D-03 0.282D-02
 Coeff-Com:  0.130D-01 0.304D-01-0.412D-01-0.485D-01 0.109D-01 0.171D+00
 Coeff-Com:  0.152D+00-0.412D+00-0.657D+00 0.396D+00 0.138D+01
 Coeff:      0.543D-05-0.529D-08-0.491D-03 0.255D-03 0.904D-03 0.282D-02
 Coeff:      0.130D-01 0.304D-01-0.412D-01-0.485D-01 0.109D-01 0.171D+00
 Coeff:      0.152D+00-0.412D+00-0.657D+00 0.396D+00 0.138D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.90D-06 MaxDP=1.17D-03 DE=-2.03D-08 OVMax= 1.47D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.24D-06    CP:  1.00D+00 -1.09D-02  9.65D-01  1.10D+00  7.88D-01
                    CP:  1.24D+00  2.45D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.90D+00  2.35D+00  1.29D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.22D+00
 E= -2747.60070744553     Delta-E=       -0.000000006604 Rises=F Damp=F
 DIIS: error= 3.22D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.60070744553     IErMin=18 ErrMin= 3.22D-07
 ErrMax= 3.22D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.21D-10 BMatP= 1.11D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.269D-05 0.368D-06-0.564D-04 0.659D-04 0.100D-03 0.445D-03
 Coeff-Com: -0.116D-02-0.653D-02 0.748D-02 0.401D-02-0.761D-02-0.172D-01
 Coeff-Com:  0.742D-01 0.153D+00-0.105D+00-0.473D+00 0.382D+00 0.989D+00
 Coeff:      0.269D-05 0.368D-06-0.564D-04 0.659D-04 0.100D-03 0.445D-03
 Coeff:     -0.116D-02-0.653D-02 0.748D-02 0.401D-02-0.761D-02-0.172D-01
 Coeff:      0.742D-01 0.153D+00-0.105D+00-0.473D+00 0.382D+00 0.989D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.75D-06 MaxDP=4.36D-04 DE=-6.60D-09 OVMax= 4.72D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.82D-07    CP:  1.00D+00 -1.09D-02  9.65D-01  1.10D+00  7.89D-01
                    CP:  1.24D+00  2.46D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.92D+00  2.27D+00  1.15D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.66D+00  1.35D+00
 E= -2747.60070744608     Delta-E=       -0.000000000548 Rises=F Damp=F
 DIIS: error= 1.25D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.60070744608     IErMin=19 ErrMin= 1.25D-07
 ErrMax= 1.25D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.18D-11 BMatP= 2.21D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.368D-06 0.877D-07 0.911D-04-0.915D-04-0.227D-03-0.482D-03
 Coeff-Com: -0.234D-02-0.605D-02 0.829D-02 0.882D-02-0.290D-02-0.327D-01
 Coeff-Com: -0.157D-01 0.105D+00 0.104D+00-0.155D+00-0.215D+00 0.176D+00
 Coeff-Com:  0.103D+01
 Coeff:     -0.368D-06 0.877D-07 0.911D-04-0.915D-04-0.227D-03-0.482D-03
 Coeff:     -0.234D-02-0.605D-02 0.829D-02 0.882D-02-0.290D-02-0.327D-01
 Coeff:     -0.157D-01 0.105D+00 0.104D+00-0.155D+00-0.215D+00 0.176D+00
 Coeff:      0.103D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.86D-07 MaxDP=7.91D-05 DE=-5.48D-10 OVMax= 1.20D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  5.78D-08    CP:  1.00D+00 -1.09D-02  9.65D-01  1.10D+00  7.89D-01
                    CP:  1.24D+00  2.46D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.92D+00  2.24D+00  1.11D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.78D+00  1.45D+00  1.54D+00
 E= -2747.60070744620     Delta-E=       -0.000000000124 Rises=F Damp=F
 DIIS: error= 7.70D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.60070744620     IErMin=20 ErrMin= 7.70D-08
 ErrMax= 7.70D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.10D-11 BMatP= 4.18D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.459D-06-0.804D-07 0.318D-04-0.249D-04-0.617D-04-0.230D-03
 Coeff-Com: -0.535D-03-0.495D-03 0.120D-02 0.157D-02 0.267D-03-0.627D-02
 Coeff-Com: -0.150D-01 0.565D-02 0.409D-01 0.335D-01-0.114D+00-0.110D+00
 Coeff-Com:  0.277D+00 0.887D+00
 Coeff:     -0.459D-06-0.804D-07 0.318D-04-0.249D-04-0.617D-04-0.230D-03
 Coeff:     -0.535D-03-0.495D-03 0.120D-02 0.157D-02 0.267D-03-0.627D-02
 Coeff:     -0.150D-01 0.565D-02 0.409D-01 0.335D-01-0.114D+00-0.110D+00
 Coeff:      0.277D+00 0.887D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.61D-07 MaxDP=2.16D-05 DE=-1.24D-10 OVMax= 2.06D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.60070744633     Delta-E=       -0.000000000129 Rises=F Damp=F
 DIIS: error= 6.84D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.60070744633     IErMin=20 ErrMin= 6.84D-08
 ErrMax= 6.84D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.56D-12 BMatP= 1.10D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.377D-07-0.268D-04 0.327D-04 0.717D-04 0.127D-03 0.705D-03
 Coeff-Com:  0.192D-02-0.258D-02-0.268D-02 0.938D-03 0.971D-02 0.388D-02
 Coeff-Com: -0.346D-01-0.312D-01 0.564D-01 0.624D-01-0.771D-01-0.324D+00
 Coeff-Com:  0.114D+00 0.122D+01
 Coeff:      0.377D-07-0.268D-04 0.327D-04 0.717D-04 0.127D-03 0.705D-03
 Coeff:      0.192D-02-0.258D-02-0.268D-02 0.938D-03 0.971D-02 0.388D-02
 Coeff:     -0.346D-01-0.312D-01 0.564D-01 0.624D-01-0.771D-01-0.324D+00
 Coeff:      0.114D+00 0.122D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.88D-08 MaxDP=1.29D-05 DE=-1.29D-10 OVMax= 1.84D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  6.03D-08    CP:  1.00D+00
 E= -2747.60070744632     Delta-E=        0.000000000005 Rises=F Damp=F
 DIIS: error= 5.69D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.60070744633     IErMin=20 ErrMin= 5.69D-08
 ErrMax= 5.69D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.09D-12 BMatP= 4.56D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.648D-05 0.514D-05 0.118D-04 0.993D-04 0.989D-04-0.380D-03
 Coeff-Com: -0.691D-04 0.245D-03 0.101D-03 0.420D-03 0.280D-02 0.123D-02
 Coeff-Com: -0.621D-02-0.143D-01 0.242D-01 0.391D-01-0.431D-01-0.291D+00
 Coeff-Com: -0.148D+00 0.143D+01
 Coeff:     -0.648D-05 0.514D-05 0.118D-04 0.993D-04 0.989D-04-0.380D-03
 Coeff:     -0.691D-04 0.245D-03 0.101D-03 0.420D-03 0.280D-02 0.123D-02
 Coeff:     -0.621D-02-0.143D-01 0.242D-01 0.391D-01-0.431D-01-0.291D+00
 Coeff:     -0.148D+00 0.143D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.28D-08 MaxDP=1.20D-05 DE= 4.55D-12 OVMax= 1.90D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.01D-08    CP:  1.00D+00  1.45D+00
 E= -2747.60070744633     Delta-E=       -0.000000000006 Rises=F Damp=F
 DIIS: error= 4.57D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.60070744633     IErMin=20 ErrMin= 4.57D-08
 ErrMax= 4.57D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.19D-12 BMatP= 2.09D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.755D-05-0.746D-05-0.115D-04 0.143D-04 0.234D-04 0.309D-04
 Coeff-Com: -0.601D-04-0.673D-04-0.152D-03 0.875D-03 0.534D-02 0.114D-02
 Coeff-Com: -0.108D-01-0.929D-02 0.220D-01 0.870D-01-0.301D-01-0.387D+00
 Coeff-Com: -0.237D+00 0.156D+01
 Coeff:     -0.755D-05-0.746D-05-0.115D-04 0.143D-04 0.234D-04 0.309D-04
 Coeff:     -0.601D-04-0.673D-04-0.152D-03 0.875D-03 0.534D-02 0.114D-02
 Coeff:     -0.108D-01-0.929D-02 0.220D-01 0.870D-01-0.301D-01-0.387D+00
 Coeff:     -0.237D+00 0.156D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.33D-08 MaxDP=3.90D-06 DE=-6.37D-12 OVMax= 1.99D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.49D-08    CP:  1.00D+00  1.84D+00  1.29D+00
 E= -2747.60070744635     Delta-E=       -0.000000000016 Rises=F Damp=F
 DIIS: error= 3.23D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.60070744635     IErMin=20 ErrMin= 3.23D-08
 ErrMax= 3.23D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.73D-13 BMatP= 1.19D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.139D-05-0.608D-04 0.371D-04 0.615D-03-0.345D-03-0.619D-03
 Coeff-Com:  0.637D-05 0.109D-02-0.156D-02-0.493D-02 0.200D-03 0.172D-01
 Coeff-Com: -0.992D-02-0.372D-01-0.100D-02 0.224D+00 0.212D+00-0.110D+01
 Coeff-Com: -0.161D+00 0.186D+01
 Coeff:      0.139D-05-0.608D-04 0.371D-04 0.615D-03-0.345D-03-0.619D-03
 Coeff:      0.637D-05 0.109D-02-0.156D-02-0.493D-02 0.200D-03 0.172D-01
 Coeff:     -0.992D-02-0.372D-01-0.100D-02 0.224D+00 0.212D+00-0.110D+01
 Coeff:     -0.161D+00 0.186D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.00D-08 MaxDP=4.66D-06 DE=-1.64D-11 OVMax= 2.50D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.22D-08    CP:  1.00D+00  1.99D+00  1.67D+00  1.98D+00
 E= -2747.60070744638     Delta-E=       -0.000000000031 Rises=F Damp=F
 DIIS: error= 1.69D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.60070744638     IErMin=20 ErrMin= 1.69D-08
 ErrMax= 1.69D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.49D-13 BMatP= 6.73D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.176D-04 0.528D-04 0.580D-04-0.182D-03-0.386D-04 0.200D-03
 Coeff-Com:  0.359D-03-0.903D-03-0.421D-02-0.484D-03 0.979D-02 0.217D-02
 Coeff-Com: -0.189D-01-0.432D-01 0.555D-01 0.234D+00-0.531D-01-0.839D+00
 Coeff-Com:  0.277D+00 0.138D+01
 Coeff:      0.176D-04 0.528D-04 0.580D-04-0.182D-03-0.386D-04 0.200D-03
 Coeff:      0.359D-03-0.903D-03-0.421D-02-0.484D-03 0.979D-02 0.217D-02
 Coeff:     -0.189D-01-0.432D-01 0.555D-01 0.234D+00-0.531D-01-0.839D+00
 Coeff:      0.277D+00 0.138D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.67D-08 MaxDP=3.84D-06 DE=-3.09D-11 OVMax= 1.73D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  7.02D-09    CP:  1.00D+00  1.96D+00  1.91D+00  2.62D+00  2.06D+00
 E= -2747.60070744642     Delta-E=       -0.000000000044 Rises=F Damp=F
 DIIS: error= 6.83D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.60070744642     IErMin=20 ErrMin= 6.83D-09
 ErrMax= 6.83D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.16D-14 BMatP= 2.49D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.402D-04-0.165D-03 0.162D-03 0.176D-03-0.389D-04-0.393D-03
 Coeff-Com:  0.430D-03 0.151D-02 0.445D-03-0.505D-02 0.148D-02 0.114D-01
 Coeff-Com:  0.625D-02-0.714D-01-0.804D-01 0.355D+00 0.105D+00-0.685D+00
 Coeff-Com: -0.323D-01 0.139D+01
 Coeff:     -0.402D-04-0.165D-03 0.162D-03 0.176D-03-0.389D-04-0.393D-03
 Coeff:      0.430D-03 0.151D-02 0.445D-03-0.505D-02 0.148D-02 0.114D-01
 Coeff:      0.625D-02-0.714D-01-0.804D-01 0.355D+00 0.105D+00-0.685D+00
 Coeff:     -0.323D-01 0.139D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.25D-08 MaxDP=1.31D-06 DE=-4.37D-11 OVMax= 8.36D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  4.23D-09    CP:  1.00D+00  2.01D+00  1.87D+00  2.99D+00  2.28D+00
                    CP:  1.20D+00
 E= -2747.60070744632     Delta-E=        0.000000000101 Rises=F Damp=F
 DIIS: error= 3.27D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.60070744642     IErMin=20 ErrMin= 3.27D-09
 ErrMax= 3.27D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.62D-14 BMatP= 6.16D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.210D-04 0.222D-04 0.443D-05-0.394D-04 0.173D-04 0.458D-03
 Coeff-Com:  0.907D-03-0.273D-03-0.325D-02 0.130D-02 0.646D-02 0.525D-02
 Coeff-Com: -0.299D-01-0.510D-01 0.105D+00 0.145D+00-0.189D+00-0.254D+00
 Coeff-Com:  0.254D+00 0.101D+01
 Coeff:     -0.210D-04 0.222D-04 0.443D-05-0.394D-04 0.173D-04 0.458D-03
 Coeff:      0.907D-03-0.273D-03-0.325D-02 0.130D-02 0.646D-02 0.525D-02
 Coeff:     -0.299D-01-0.510D-01 0.105D+00 0.145D+00-0.189D+00-0.254D+00
 Coeff:      0.254D+00 0.101D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.88D-09 MaxDP=1.33D-06 DE= 1.01D-10 OVMax= 2.08D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  2.36D-09    CP:  1.00D+00  2.01D+00  1.95D+00  3.00D+00  2.38D+00
                    CP:  1.45D+00  1.04D+00
 E= -2747.60070744635     Delta-E=       -0.000000000028 Rises=F Damp=F
 DIIS: error= 2.21D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.60070744642     IErMin=20 ErrMin= 2.21D-09
 ErrMax= 2.21D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.43D-15 BMatP= 1.62D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-6.79D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-6.87D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-6.91D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-7.12D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-7.14D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.248D-03 0.514D-04-0.731D-03 0.247D-03 0.945D-03 0.115D-02
 Coeff-Com: -0.818D-03-0.720D-02-0.147D-01 0.350D-01 0.377D-01-0.809D-01
 Coeff-Com: -0.125D+00 0.303D+00 0.851D+00
 Coeff:      0.248D-03 0.514D-04-0.731D-03 0.247D-03 0.945D-03 0.115D-02
 Coeff:     -0.818D-03-0.720D-02-0.147D-01 0.350D-01 0.377D-01-0.809D-01
 Coeff:     -0.125D+00 0.303D+00 0.851D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.12D-09 MaxDP=2.74D-07 DE=-2.82D-11 OVMax= 5.17D-08

 Error on total polarization charges =  0.01482
 SCF Done:  E(UBHandHLYP) =  -2747.60070745     A.U. after   28 cycles
            NFock= 28  Conv=0.21D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739208936331D+03 PE=-9.657778806936D+03 EE= 2.595490694948D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Mon Jul 26 21:23:24 2021, MaxMem=  4294967296 cpu:      3978.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.12826205D+03


 **** Warning!!: The largest beta MO coefficient is  0.12825538D+03

 Leave Link  801 at Mon Jul 26 21:23:24 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 21:23:26 2021, MaxMem=  4294967296 cpu:        25.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 21:23:26 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     268
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 21:27:55 2021, MaxMem=  4294967296 cpu:      4265.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.10D+02 2.83D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.01D+01 5.24D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.22D-01 1.93D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.33D-03 8.73D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 5.40D-05 7.10D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.34D-07 4.02D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.47D-09 4.40D-06.
     27 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.75D-11 4.86D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.52D-13 3.01D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 6.36D-15 5.13D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 8.68D-15 1.14D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 3.55D-15
 Solved reduced A of dimension   622 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.24 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 21:45:38 2021, MaxMem=  4294967296 cpu:     16987.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     268
 Leave Link  701 at Mon Jul 26 21:45:55 2021, MaxMem=  4294967296 cpu:       245.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 21:45:55 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 21:49:30 2021, MaxMem=  4294967296 cpu:      3425.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-9.74778996D-01-3.84737798D+00-6.55163950D-01
 Polarizability= 1.65677976D+02 1.04058688D+00 1.63148525D+02
                -9.27510293D+00 2.55709559D+00 1.36882552D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000068404   -0.000050436    0.000564799
      2        6          -0.000621514    0.000090073    0.000547080
      3        6           0.000836187   -0.000002168   -0.000848263
      4        1           0.000406067    0.000075529    0.000146473
      5        1           0.000172474    0.000190179   -0.000203218
      6        1           0.000089480   -0.000332538   -0.000226583
      7        7          -0.000264457    0.000003330   -0.000125129
      8        1           0.000060274    0.000129476    0.000045397
      9        1          -0.000120376    0.000045416    0.000047731
     10        1          -0.000169271    0.000012664   -0.000131238
     11        8          -0.000362724   -0.000320355    0.000408543
     12        1          -0.000034258    0.000046498   -0.000068348
     13        8           0.000064859    0.000130193   -0.000185663
     14        1           0.000254157   -0.000047085    0.000257854
     15        6          -0.000522969    0.000061204   -0.000020318
     16        8          -0.000728899   -0.000344402   -0.000037305
     17        1          -0.000018823    0.000296048    0.000100273
     18        1          -0.000179094    0.000030689   -0.000183897
     19        1          -0.000161525    0.000037636    0.000137076
     20        6           0.000972035   -0.000252379    0.000176317
     21        1           0.000123145   -0.000486899    0.000256059
     22        7           0.000217316    0.000886119    0.000361853
     23        6           0.000509010   -0.000790140   -0.000304428
     24        1          -0.000056845    0.000028229   -0.000068565
     25        8           0.000177176    0.000086137    0.000024985
     26        1          -0.000655727    0.000244934   -0.000465413
     27       29           0.000264115    0.000113862   -0.000051582
     28       17          -0.000181408    0.000118186   -0.000154493
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000972035 RMS     0.000327813
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jul 26 21:49:30 2021, MaxMem=  4294967296 cpu:         5.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001754390 RMS     0.000290468
 Search for a local minimum.
 Step number  12 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .29047D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.52D-03 DEPred=-1.52D-03 R= 1.00D+00
 TightC=F SS=  1.41D+00  RLast= 8.75D-01 DXNew= 5.0454D+00 2.6258D+00
 Trust test= 1.00D+00 RLast= 8.75D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  0 -1  0  1  0  1  0
     Eigenvalues ---    0.00036   0.00107   0.00165   0.00282   0.00321
     Eigenvalues ---    0.00399   0.00403   0.01151   0.01424   0.02012
     Eigenvalues ---    0.02025   0.02159   0.02772   0.02816   0.03140
     Eigenvalues ---    0.03372   0.03840   0.03947   0.04113   0.04491
     Eigenvalues ---    0.04586   0.04634   0.04786   0.04902   0.05433
     Eigenvalues ---    0.05516   0.05861   0.05970   0.06077   0.06909
     Eigenvalues ---    0.07053   0.07230   0.08231   0.08707   0.09052
     Eigenvalues ---    0.09493   0.09812   0.10408   0.11150   0.11849
     Eigenvalues ---    0.12931   0.13480   0.14564   0.15472   0.15803
     Eigenvalues ---    0.15852   0.16183   0.17144   0.18346   0.20216
     Eigenvalues ---    0.24892   0.25325   0.26042   0.26152   0.30761
     Eigenvalues ---    0.31427   0.32474   0.34082   0.34494   0.35918
     Eigenvalues ---    0.35998   0.36165   0.36354   0.36540   0.36884
     Eigenvalues ---    0.37142   0.37460   0.46965   0.47097   0.47661
     Eigenvalues ---    0.47967   0.49898   0.51282   0.55182   0.55242
     Eigenvalues ---    0.74871   0.81195   0.88966
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    12   11
 RFO step:  Lambda=-4.84192811D-05.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  1.52D-03 SmlDif=  1.00D-05
 RMS Error=  0.2320398670D-02 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.33657   -0.33657
 Iteration  1 RMS(Cart)=  0.08824610 RMS(Int)=  0.01038899
 Iteration  2 RMS(Cart)=  0.02085912 RMS(Int)=  0.00158842
 Iteration  3 RMS(Cart)=  0.00025772 RMS(Int)=  0.00157472
 Iteration  4 RMS(Cart)=  0.00000076 RMS(Int)=  0.00157472
 ITry= 1 IFail=0 DXMaxC= 5.08D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85940   0.00080   0.00017  -0.00073  -0.00056   2.85883
    R2        2.47275   0.00010   0.00008  -0.00212  -0.00204   2.47072
    R3        2.29422  -0.00008   0.00000   0.00158   0.00158   2.29579
    R4        2.87091   0.00175  -0.00147   0.00602   0.00456   2.87546
    R5        2.78123   0.00032   0.00013   0.00040   0.00053   2.78176
    R6        2.05645  -0.00014  -0.00027  -0.00024  -0.00051   2.05595
    R7        2.04999  -0.00010   0.00012  -0.00058  -0.00046   2.04953
    R8        2.04714  -0.00015  -0.00037   0.00025  -0.00011   2.04703
    R9        2.05371  -0.00029   0.00056  -0.00133  -0.00077   2.05294
   R10        1.90943  -0.00001  -0.00004  -0.00005  -0.00009   1.90934
   R11        1.91225  -0.00013  -0.00005  -0.00052  -0.00057   1.91168
   R12        3.81617   0.00000   0.00040  -0.00437  -0.00397   3.81220
   R13        1.81983  -0.00006  -0.00001   0.00003   0.00001   1.81985
   R14        2.05332  -0.00033   0.00019  -0.00059  -0.00040   2.05291
   R15        2.04964  -0.00012   0.00007  -0.00042  -0.00035   2.04929
   R16        2.04740   0.00004   0.00003  -0.00037  -0.00034   2.04706
   R17        2.87004   0.00062   0.00214   0.00156   0.00379   2.87383
   R18        4.05254  -0.00004  -0.00286   0.00166  -0.00145   4.05110
   R19        2.30886  -0.00057  -0.00035  -0.00253  -0.00150   2.30736
   R20        3.95109   0.00029  -0.00324   0.02156   0.01787   3.96896
   R21        1.91243   0.00018  -0.00035   0.00003  -0.00032   1.91211
   R22        2.85491  -0.00001  -0.00085   0.00009   0.00089   2.85579
   R23        2.45573  -0.00015   0.00078   0.00172   0.00249   2.45822
   R24        1.90824   0.00009  -0.00022   0.00046   0.00024   1.90848
   R25        2.77781   0.00068  -0.00006   0.00389   0.00407   2.78189
   R26        3.81134   0.00022   0.00108   0.00187   0.00116   3.81251
   R27        2.05991  -0.00067  -0.00034  -0.00193  -0.00192   2.05800
   R28        1.82133   0.00002  -0.00009  -0.00029  -0.00037   1.82095
   R29        4.30913   0.00004   0.00160   0.00575   0.00735   4.31648
    A1        1.98445   0.00096   0.00100   0.00173   0.00272   1.98718
    A2        2.15034  -0.00072   0.00035  -0.00290  -0.00254   2.14779
    A3        2.14773  -0.00025  -0.00128   0.00099  -0.00029   2.14744
    A4        1.97928   0.00079  -0.00041   0.00286   0.00245   1.98173
    A5        1.88870  -0.00072   0.00189  -0.00288  -0.00101   1.88768
    A6        1.82840  -0.00004   0.00371  -0.00421  -0.00051   1.82789
    A7        1.97503   0.00019  -0.00468   0.00672   0.00204   1.97707
    A8        1.90975  -0.00023  -0.00184  -0.00129  -0.00312   1.90662
    A9        1.87425  -0.00004   0.00219  -0.00232  -0.00017   1.87408
   A10        1.90614   0.00046   0.00030   0.00074   0.00103   1.90717
   A11        1.92868   0.00025   0.00068  -0.00064   0.00004   1.92872
   A12        1.93700   0.00026  -0.00411   0.00621   0.00209   1.93910
   A13        1.89500  -0.00033   0.00179  -0.00247  -0.00069   1.89431
   A14        1.89877  -0.00038   0.00068  -0.00218  -0.00150   1.89727
   A15        1.89752  -0.00029   0.00081  -0.00187  -0.00106   1.89646
   A16        1.90928   0.00021   0.00048   0.00142   0.00189   1.91117
   A17        1.92356   0.00015  -0.00184   0.00537   0.00351   1.92707
   A18        1.98632  -0.00036   0.00400  -0.00499  -0.00100   1.98532
   A19        1.84869  -0.00009  -0.00085  -0.00033  -0.00118   1.84750
   A20        1.94314  -0.00002  -0.00247  -0.00441  -0.00688   1.93626
   A21        1.84708   0.00012   0.00030   0.00347   0.00377   1.85085
   A22        1.92533  -0.00011  -0.00072   0.00193   0.00121   1.92654
   A23        1.89983  -0.00013   0.00060  -0.00292  -0.00246   1.89737
   A24        1.89565   0.00003  -0.00004   0.00182   0.00162   1.89727
   A25        1.94157  -0.00003  -0.00091  -0.00391  -0.00414   1.93743
   A26        2.44121  -0.00019   0.00118  -0.00430  -0.00394   2.43727
   A27        1.89395  -0.00012   0.00019   0.00060   0.00083   1.89478
   A28        1.90569   0.00007   0.00056  -0.00051  -0.00022   1.90546
   A29        1.63929   0.00021   0.01516  -0.01523   0.00018   1.63947
   A30        1.92637   0.00017  -0.00036   0.00492   0.00438   1.93075
   A31        1.64028   0.00019  -0.01650   0.02118   0.00481   1.64509
   A32        1.96937   0.00003   0.00375   0.00277   0.00266   1.97203
   A33        2.12466   0.00020   0.00366   0.00647   0.00921   2.13387
   A34        2.14477  -0.00016  -0.00021  -0.00176  -0.00152   2.14325
   A35        2.01284  -0.00004  -0.00345  -0.00462  -0.00758   2.00526
   A36        1.84523   0.00004  -0.00144   0.00108  -0.00124   1.84400
   A37        1.92304   0.00004   0.00134  -0.00151   0.00157   1.92461
   A38        1.87752  -0.00003  -0.00360  -0.01089  -0.01299   1.86453
   A39        1.93088  -0.00003  -0.00042  -0.00874  -0.00759   1.92329
   A40        1.93578   0.00025  -0.00692   0.00257  -0.00233   1.93346
   A41        1.94790  -0.00025   0.01042   0.01652   0.02110   1.96900
   A42        1.99424   0.00017  -0.00500  -0.00213  -0.00629   1.98795
   A43        1.99200  -0.00020  -0.00116  -0.01220  -0.01266   1.97934
   A44        1.85900   0.00006   0.00573   0.00916   0.01339   1.87239
   A45        1.82456  -0.00014   0.00294  -0.00053   0.00241   1.82697
   A46        1.87225   0.00018   0.00165   0.00598   0.00773   1.87997
   A47        1.93451   0.00004  -0.00013  -0.00098  -0.00111   1.93340
   A48        1.58718  -0.00023   0.00384   0.00039   0.00136   1.58855
   A49        1.66091   0.00023  -0.00041   0.00606  -0.00063   1.66029
   A50        1.38634   0.00008   0.00275   0.00550   0.00880   1.39513
   A51        2.73507  -0.00010  -0.02419  -0.14775  -0.17250   2.56257
   A52        1.67036  -0.00008  -0.00406   0.00006   0.00717   1.67754
   A53        2.97352  -0.00014   0.00659   0.00589   0.01016   2.98368
   A54        3.05130  -0.00006  -0.00372  -0.02298  -0.02756   3.02374
    D1       -0.68570  -0.00021  -0.03000  -0.01505  -0.04505  -0.73074
    D2       -2.89203  -0.00047  -0.02504  -0.02369  -0.04872  -2.94075
    D3        1.39570  -0.00009  -0.03007  -0.01776  -0.04784   1.34786
    D4        2.49389  -0.00004  -0.03198  -0.00993  -0.04192   2.45197
    D5        0.28756  -0.00030  -0.02702  -0.01858  -0.04560   0.24196
    D6       -1.70790   0.00008  -0.03206  -0.01265  -0.04472  -1.75261
    D7       -3.08647   0.00010  -0.00180   0.00329   0.00149  -3.08497
    D8        0.01719  -0.00008   0.00022  -0.00191  -0.00169   0.01550
    D9        3.10361   0.00023  -0.04491   0.06181   0.01689   3.12049
   D10        1.02014   0.00019  -0.04770   0.06478   0.01707   1.03721
   D11       -1.08633   0.00022  -0.04645   0.06345   0.01699  -1.06933
   D12       -1.01968   0.00005  -0.04649   0.06563   0.01914  -1.00053
   D13       -3.10315   0.00001  -0.04928   0.06860   0.01933  -3.08382
   D14        1.07357   0.00004  -0.04803   0.06728   0.01925   1.09282
   D15        1.06947  -0.00005  -0.04809   0.06617   0.01809   1.08755
   D16       -1.01400  -0.00009  -0.05088   0.06914   0.01827  -0.99574
   D17       -3.12047  -0.00006  -0.04963   0.06781   0.01819  -3.10228
   D18       -2.69019   0.00040   0.01995   0.02511   0.04506  -2.64514
   D19        1.56713   0.00030   0.02176   0.02161   0.04337   1.61050
   D20       -0.50450   0.00027   0.02003   0.01670   0.03672  -0.46777
   D21        1.38418  -0.00021   0.02243   0.01872   0.04115   1.42533
   D22       -0.64167  -0.00032   0.02424   0.01522   0.03945  -0.60222
   D23       -2.71330  -0.00034   0.02251   0.01030   0.03281  -2.68049
   D24       -0.72519  -0.00001   0.02615   0.01775   0.04391  -0.68128
   D25       -2.75105  -0.00011   0.02796   0.01425   0.04222  -2.70883
   D26        1.46051  -0.00013   0.02623   0.00934   0.03557   1.49608
   D27       -1.13453  -0.00010  -0.01265  -0.04466  -0.05785  -1.19239
   D28        2.39985   0.00001   0.01154   0.10693   0.11902   2.51886
   D29        1.03302  -0.00011  -0.01088  -0.05013  -0.06156   0.97146
   D30       -1.71579   0.00000   0.01331   0.10145   0.11531  -1.60048
   D31        3.03380  -0.00016  -0.01294  -0.05075  -0.06424   2.96956
   D32        0.28499  -0.00005   0.01125   0.10084   0.11263   0.39763
   D33       -1.08370  -0.00010   0.03872  -0.04619  -0.00712  -1.09082
   D34        1.06175  -0.00003   0.04150  -0.04545  -0.00433   1.05742
   D35        3.10236   0.00004   0.03818  -0.03976  -0.00134   3.10101
   D36       -1.03538   0.00011   0.04095  -0.03903   0.00145  -1.03393
   D37        1.02188   0.00004   0.03782  -0.04317  -0.00489   1.01699
   D38       -3.11586   0.00011   0.04060  -0.04243  -0.00210  -3.11796
   D39        0.03341   0.00001   0.00968  -0.04092  -0.02963   0.00378
   D40       -3.06016  -0.00017   0.00985  -0.04314  -0.03227  -3.09243
   D41        2.78850  -0.00001   0.01012   0.03816   0.04560   2.83411
   D42       -0.26280   0.00005   0.01384   0.06114   0.07316  -0.18964
   D43       -1.65497  -0.00002   0.00088  -0.04214  -0.03164  -1.68661
   D44        2.53126  -0.00023  -0.03672  -0.02584  -0.06275   2.46852
   D45        0.31525  -0.00014  -0.03621  -0.01560  -0.05223   0.26303
   D46       -1.66358  -0.00031  -0.04157  -0.02583  -0.06761  -1.73120
   D47       -0.65494  -0.00007  -0.03681  -0.02373  -0.06019  -0.71512
   D48       -2.87095   0.00002  -0.03631  -0.01349  -0.04966  -2.92061
   D49        1.43340  -0.00014  -0.04166  -0.02372  -0.06505   1.36835
   D50        0.01979   0.00002  -0.00020  -0.00460  -0.00454   0.01525
   D51       -3.07662  -0.00016  -0.00021  -0.00697  -0.00742  -3.08404
   D52       -0.64023  -0.00002   0.04931   0.06393   0.11276  -0.52746
   D53        1.57712   0.00011   0.04647   0.05969   0.10600   1.68312
   D54       -2.76014   0.00006   0.05302   0.06585   0.11844  -2.64170
   D55        1.39388   0.00004   0.04812   0.05910   0.10767   1.50155
   D56       -2.67196   0.00017   0.04528   0.05486   0.10091  -2.57105
   D57       -0.72603   0.00012   0.05183   0.06102   0.11334  -0.61269
   D58       -2.72493   0.00016   0.04636   0.06794   0.11432  -2.61060
   D59       -0.50758   0.00030   0.04352   0.06370   0.10756  -0.40002
   D60        1.43835   0.00024   0.05007   0.06986   0.12000   1.55834
   D61       -1.68057  -0.00014  -0.03804  -0.06899  -0.10585  -1.78643
   D62        1.05923  -0.00025  -0.06267  -0.22274  -0.28504   0.77419
   D63        2.59248  -0.00031  -0.03037  -0.06542  -0.09586   2.49662
   D64       -0.95090  -0.00042  -0.05500  -0.21917  -0.27504  -1.22595
   D65        0.43086  -0.00027  -0.03243  -0.06794  -0.09970   0.33117
   D66       -3.11252  -0.00038  -0.05706  -0.22169  -0.27888   2.89178
         Item               Value     Threshold  Converged?
 Maximum Force            0.001754     0.000450     NO 
 RMS     Force            0.000290     0.000300     YES
 Maximum Displacement     0.508145     0.001800     NO 
 RMS     Displacement     0.102733     0.001200     NO 
 Predicted change in Energy=-3.779304D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 21:49:31 2021, MaxMem=  4294967296 cpu:         9.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.056143   -1.368921    0.530796
      2          6           0        2.276131   -1.105391   -0.942569
      3          6           0        3.738345   -1.166093   -1.359227
      4          1           0        3.814073   -0.989201   -2.426589
      5          1           0        4.154780   -2.142102   -1.141521
      6          1           0        4.324831   -0.414053   -0.838966
      7          7           0        1.627010    0.171430   -1.282104
      8          1           0        1.725660   -1.894793   -1.449999
      9          1           0        1.343411    0.158267   -2.251779
     10          1           0        2.284767    0.935274   -1.196881
     11          8           0        2.780856   -2.347433    1.006950
     12          1           0        2.565365   -2.504930    1.932244
     13          8           0        1.247302   -0.757349    1.199895
     14          1           0       -4.235057    0.301721    0.622909
     15          6           0       -3.793711   -0.329955    1.388653
     16          8           0       -1.057590   -0.948310   -0.869424
     17          1           0       -2.107035    1.480665    0.817904
     18          1           0       -3.925064    0.148754    2.352807
     19          1           0       -4.316740   -1.278503    1.400493
     20          6           0       -2.006101   -1.253652   -0.163775
     21          1           0       -1.256939    0.947755    2.078287
     22          7           0       -1.532780    0.710729    1.136119
     23          6           0       -2.309310   -0.539914    1.133311
     24          1           0       -2.524627   -2.687856   -1.251962
     25          8           0       -2.801361   -2.244692   -0.442294
     26          1           0       -1.898275   -1.186913    1.906915
     27         29           0        0.073205    0.637139   -0.082762
     28         17           0        0.476751    2.885380   -0.089581
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.512828   0.000000
     3  C    2.538332   1.521630   0.000000
     4  H    3.461304   2.140345   1.084567   0.000000
     5  H    2.792620   2.154918   1.083240   1.759734   0.000000
     6  H    2.816907   2.164683   1.086371   1.764147   1.762558
     7  N    2.417322   1.472044   2.500530   2.727664   3.429550
     8  H    2.075888   1.087961   2.142462   2.476952   2.461086
     9  H    3.253155   2.044708   2.878591   2.729727   3.798443
    10  H    2.889023   2.056469   2.560271   2.748556   3.601424
    11  O    1.307446   2.366018   2.812676   3.834256   2.558467
    12  H    1.874534   3.210439   3.741945   4.780809   3.479356
    13  O    1.214882   2.402036   3.594645   4.448983   3.981607
    14  H    6.509895   6.842972   8.346166   8.703700   8.914867
    15  C    6.003013   6.548198   8.061132   8.536337   8.536051
    16  O    3.439893   3.338222   4.825799   5.114639   5.354249
    17  H    5.053179   5.385081   6.775964   7.189331   7.494939
    18  H    6.434120   7.133527   8.616023   9.166886   9.096275
    19  H    6.432588   6.998990   8.515462   8.991127   8.886748
    20  C    4.122807   4.354999   5.868171   6.250174   6.300935
    21  H    4.328767   5.081689   6.421660   7.054137   7.014348
    22  N    4.191865   4.703940   6.126498   6.646163   6.758301
    23  C    4.484134   5.065108   6.571071   7.097222   7.037494
    24  H    5.089329   5.064306   6.446091   6.666655   6.702576
    25  O    5.030828   5.227735   6.691181   7.019804   6.991948
    26  H    4.190972   5.054886   6.514568   7.172813   6.844327
    27  Cu   2.886656   2.937442   4.279517   4.704530   5.050189
    28  Cl   4.580221   4.460001   5.353917   5.622428   6.317440
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.795962   0.000000
     8  H    3.053137   2.075379   0.000000
     9  H    3.348501   1.010381   2.236967   0.000000
    10  H    2.471973   1.011615   2.895850   1.613289   0.000000
    11  O    3.086944   3.593856   2.711995   4.354778   3.984864
    12  H    3.891927   4.286659   3.537929   5.108017   4.658880
    13  O    3.707559   2.677149   2.923105   3.572344   3.112208
    14  H    8.713271   6.165215   6.682198   6.277238   6.798612
    15  C    8.419032   6.063708   6.400791   6.315151   6.725599
    16  O    5.408958   2.937891   2.996562   2.983325   3.850516
    17  H    6.906814   4.479645   5.588081   4.803880   4.862584
    18  H    8.863686   6.636160   7.111125   6.997080   7.195894
    19  H    8.968791   6.680329   6.709376   6.887721   7.431491
    20  C    6.421955   4.059681   3.998934   4.191957   4.926484
    21  H    6.443682   4.495783   5.424461   5.112199   4.823956
    22  N    6.283129   4.015336   4.908583   4.478342   4.479618
    23  C    6.922250   4.672778   4.978973   5.028783   5.358313
    24  H    7.228819   5.041082   4.328176   4.905279   6.021658
    25  O    7.368257   5.114039   4.651002   5.121287   6.045683
    26  H    6.845745   4.943942   4.990277   5.441761   5.624505
    27  Cu   4.444455   2.017330   3.318227   2.558784   2.494224
    28  Cl   5.124018   3.179738   5.124506   3.586550   2.880616
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.963022   0.000000
    13  O    2.217517   2.308173   0.000000
    14  H    7.509230   7.472441   5.613449   0.000000
    15  C    6.887732   6.742689   5.062620   1.086354   0.000000
    16  O    4.495775   4.837170   3.103398   3.726383   3.601060
    17  H    6.211405   6.241637   4.050457   2.440575   2.539484
    18  H    7.280909   7.024569   5.376207   1.764098   1.084439
    19  H    7.188419   7.010724   5.591995   1.763070   1.083255
    20  C    5.047961   5.182402   3.562379   2.829541   2.541417
    21  H    5.320697   5.152899   3.154390   3.377080   2.922902
    22  N    5.289281   5.269637   3.144548   2.780822   2.501721
    23  C    5.403044   5.316205   3.563875   2.162720   1.520766
    24  H    5.776393   6.006717   4.895499   3.921515   3.760734
    25  O    5.768190   5.874343   4.615263   3.110363   2.829018
    26  H    4.904183   4.654233   3.252546   3.053728   2.143747
    27  Cu   4.174509   4.488175   2.228972   4.378538   4.248926
    28  Cl   5.821822   6.124175   3.940301   5.420707   5.546206
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.138204   0.000000
    18  H    4.450699   2.726746   0.000000
    19  H    3.985424   3.582627   1.759937   0.000000
    20  C    1.221002   2.906952   3.461553   2.790449   0.000000
    21  H    3.510527   1.610969   2.798688   3.844218   3.230213
    22  N    2.645830   1.011845   2.742109   3.431817   2.402613
    23  C    2.396776   2.055027   2.138246   2.155615   1.511221
    24  H    2.307499   4.672825   4.796034   3.497637   1.873489
    25  O    2.214448   3.993554   3.847581   2.574055   1.300835
    26  H    2.910625   2.888857   2.467934   2.472616   2.074569
    27  Cu   2.100282   2.505230   4.707087   5.014115   2.811613
    28  Cl   4.202325   3.077775   5.729777   6.521947   4.827177
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.009925   0.000000
    23  C    2.052711   1.472112   0.000000
    24  H    5.090703   4.270488   3.217070   0.000000
    25  O    4.350895   3.582624   2.372954   0.963607   0.000000
    26  H    2.235506   2.080566   1.089046   3.552978   2.730063
    27  Cu   2.556539   2.017492   2.922442   4.378510   4.086238
    28  Cl   3.385221   3.204632   4.581510   6.435864   6.098201
                   26         27         28
    26  H    0.000000
    27  Cu   3.342560   0.000000
    28  Cl   5.119600   2.284180   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 9.14D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.915712   -1.118626    0.839843
      2          6           0        2.406445   -0.780568   -0.550677
      3          6           0        3.923001   -0.732097   -0.664988
      4          1           0        4.197736   -0.506415   -1.689622
      5          1           0        4.354652   -1.688333   -0.395362
      6          1           0        4.339909    0.032838   -0.015941
      7          7           0        1.750702    0.466133   -0.978056
      8          1           0        2.024784   -1.581039   -1.180946
      9          1           0        1.667995    0.475710   -1.985001
     10          1           0        2.323285    1.265462   -0.740176
     11          8           0        2.597255   -2.068830    1.424674
     12          1           0        2.212922   -2.277999    2.282548
     13          8           0        0.948933   -0.587390    1.348827
     14          1           0       -4.368169    0.149279   -0.293290
     15          6           0       -4.045588   -0.484914    0.527628
     16          8           0       -0.877454   -0.835848   -1.147902
     17          1           0       -2.409437    1.450062    0.360729
     18          1           0       -4.399826   -0.056032    1.458533
     19          1           0       -4.492979   -1.464032    0.406756
     20          6           0       -1.924072   -1.229200   -0.657280
     21          1           0       -1.792976    0.919320    1.751236
     22          7           0       -1.857975    0.705008    0.766455
     23          6           0       -2.529135   -0.590620    0.571501
     24          1           0       -2.113600   -2.646403   -1.867889
     25          8           0       -2.576615   -2.255628   -1.118590
     26          1           0       -2.236679   -1.242318    1.393559
     27         29           0       -0.039864    0.783116   -0.104550
     28         17           0        0.199072    3.050544    0.033870
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6318371      0.3946936      0.2936637
 Leave Link  202 at Mon Jul 26 21:49:31 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1572.5145685964 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2193
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.28D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     157
 GePol: Fraction of low-weight points (<1% of avg)   =       7.16%
 GePol: Cavity surface area                          =    295.821 Ang**2
 GePol: Cavity volume                                =    305.611 Ang**3
 Leave Link  301 at Mon Jul 26 21:49:31 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.01D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.67D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 21:49:33 2021, MaxMem=  4294967296 cpu:        29.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 21:49:34 2021, MaxMem=  4294967296 cpu:         3.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30269.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999812   -0.013884   -0.002832   -0.013273 Ang=  -2.22 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05620787679    
 Leave Link  401 at Mon Jul 26 21:49:37 2021, MaxMem=  4294967296 cpu:        37.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14427747.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.55D-15 for   2186.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.80D-15 for   1768    574.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.00D-15 for   2186.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.63D-11 for   1690   1606.
 E= -2747.57115281339    
 DIIS: error= 1.26D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.57115281339     IErMin= 1 ErrMin= 1.26D-02
 ErrMax= 1.26D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-01 BMatP= 2.03D-01
 IDIUse=3 WtCom= 8.74D-01 WtEn= 1.26D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=8.71D-02 MaxDP=1.42D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.92D-02    CP:  1.44D+00
 E= -2745.76351374494     Delta-E=        1.807639068451 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.47D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.57115281339     IErMin= 1 ErrMin= 1.26D-02
 ErrMax= 6.47D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.54D+01 BMatP= 2.03D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.987D+00 0.127D-01
 Coeff:      0.987D+00 0.127D-01
 Gap=     0.158 Goal=   None    Shift=    0.000
 Gap=     0.425 Goal=   None    Shift=    0.000
 RMSDP=1.36D-01 MaxDP=1.98D+01 DE= 1.81D+00 OVMax= 3.76D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.03D-02    CP:  9.27D-01  1.26D-02
 E= -2747.59859127385     Delta-E=       -1.835077528910 Rises=F Damp=F
 DIIS: error= 1.79D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.59859127385     IErMin= 3 ErrMin= 1.79D-03
 ErrMax= 1.79D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.07D-02 BMatP= 2.03D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.261D-01 0.207D-01 0.101D+01
 Coeff:     -0.261D-01 0.207D-01 0.101D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.74D-03 MaxDP=4.37D-01 DE=-1.84D+00 OVMax= 8.97D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.24D-03    CP:  9.06D-01  3.43D-02  1.00D+00
 E= -2747.60049048680     Delta-E=       -0.001899212950 Rises=F Damp=F
 DIIS: error= 3.88D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.60049048680     IErMin= 4 ErrMin= 3.88D-04
 ErrMax= 3.88D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.16D-04 BMatP= 1.07D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.137D-01 0.148D-02 0.187D+00 0.825D+00
 Coeff:     -0.137D-01 0.148D-02 0.187D+00 0.825D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.59D-04 MaxDP=9.94D-02 DE=-1.90D-03 OVMax= 4.38D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.40D-04    CP:  9.01D-01  3.54D-02  9.89D-01  1.13D+00
 E= -2747.60063892054     Delta-E=       -0.000148433741 Rises=F Damp=F
 DIIS: error= 2.15D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.60063892054     IErMin= 5 ErrMin= 2.15D-04
 ErrMax= 2.15D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.43D-04 BMatP= 7.16D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.416D-02-0.153D-02 0.582D-02 0.364D+00 0.636D+00
 Coeff:     -0.416D-02-0.153D-02 0.582D-02 0.364D+00 0.636D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.09D-04 MaxDP=1.54D-02 DE=-1.48D-04 OVMax= 2.84D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  8.71D-05    CP:  9.02D-01  3.51D-02  9.91D-01  1.12D+00  9.51D-01
 E= -2747.60071338941     Delta-E=       -0.000074468874 Rises=F Damp=F
 DIIS: error= 2.10D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.60071338941     IErMin= 6 ErrMin= 2.10D-04
 ErrMax= 2.10D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.41D-05 BMatP= 2.43D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.548D-03-0.411D-03-0.174D-02-0.454D-01 0.917D-01 0.956D+00
 Coeff:     -0.548D-03-0.411D-03-0.174D-02-0.454D-01 0.917D-01 0.956D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.24D-04 MaxDP=1.40D-02 DE=-7.45D-05 OVMax= 3.80D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.70D-05    CP:  9.02D-01  3.42D-02  9.94D-01  1.08D+00  9.95D-01
                    CP:  1.57D+00
 E= -2747.60075105232     Delta-E=       -0.000037662911 Rises=F Damp=F
 DIIS: error= 1.62D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.60075105232     IErMin= 7 ErrMin= 1.62D-04
 ErrMax= 1.62D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.07D-05 BMatP= 3.41D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.476D-03 0.676D-04-0.328D-02-0.862D-01-0.792D-01 0.422D+00
 Coeff-Com:  0.747D+00
 Coeff:      0.476D-03 0.676D-04-0.328D-02-0.862D-01-0.792D-01 0.422D+00
 Coeff:      0.747D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.64D-05 MaxDP=9.92D-03 DE=-3.77D-05 OVMax= 3.21D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.71D-05    CP:  9.01D-01  3.43D-02  9.97D-01  1.08D+00  1.04D+00
                    CP:  1.99D+00  1.52D+00
 E= -2747.60077819920     Delta-E=       -0.000027146878 Rises=F Damp=F
 DIIS: error= 1.59D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.60077819920     IErMin= 8 ErrMin= 1.59D-04
 ErrMax= 1.59D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.37D-05 BMatP= 2.07D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.614D-03 0.288D-03-0.156D-02 0.145D-01-0.714D-01-0.537D+00
 Coeff-Com:  0.894D-01 0.150D+01
 Coeff:      0.614D-03 0.288D-03-0.156D-02 0.145D-01-0.714D-01-0.537D+00
 Coeff:      0.894D-01 0.150D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.96D-04 MaxDP=2.38D-02 DE=-2.71D-05 OVMax= 6.45D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.02D-05    CP:  9.00D-01  3.46D-02  1.00D+00  1.07D+00  1.16D+00
                    CP:  2.65D+00  2.71D+00  2.97D+00
 E= -2747.60082343560     Delta-E=       -0.000045236397 Rises=F Damp=F
 DIIS: error= 1.19D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.60082343560     IErMin= 9 ErrMin= 1.19D-04
 ErrMax= 1.19D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.51D-06 BMatP= 1.37D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.132D-03 0.694D-04 0.445D-02 0.862D-01 0.400D-01-0.651D+00
 Coeff-Com: -0.778D+00 0.443D+00 0.186D+01
 Coeff:     -0.132D-03 0.694D-04 0.445D-02 0.862D-01 0.400D-01-0.651D+00
 Coeff:     -0.778D+00 0.443D+00 0.186D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.48D-04 MaxDP=4.20D-02 DE=-4.52D-05 OVMax= 1.17D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.01D-04    CP:  8.97D-01  3.51D-02  1.02D+00  1.06D+00  1.34D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.67D+00
 E= -2747.60087795670     Delta-E=       -0.000054521102 Rises=F Damp=F
 DIIS: error= 6.17D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.60087795670     IErMin=10 ErrMin= 6.17D-05
 ErrMax= 6.17D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.69D-06 BMatP= 8.51D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.331D-03-0.113D-03 0.291D-02 0.107D-01 0.381D-01 0.108D+00
 Coeff-Com: -0.267D+00-0.694D+00 0.563D+00 0.124D+01
 Coeff:     -0.331D-03-0.113D-03 0.291D-02 0.107D-01 0.381D-01 0.108D+00
 Coeff:     -0.267D+00-0.694D+00 0.563D+00 0.124D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.25D-04 MaxDP=2.74D-02 DE=-5.45D-05 OVMax= 7.54D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.26D-05    CP:  8.95D-01  3.55D-02  1.02D+00  1.04D+00  1.45D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.72D+00
 E= -2747.60089355390     Delta-E=       -0.000015597200 Rises=F Damp=F
 DIIS: error= 2.51D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.60089355390     IErMin=11 ErrMin= 2.51D-05
 ErrMax= 2.51D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.58D-07 BMatP= 2.69D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.517D-04-0.332D-04-0.377D-02-0.741D-02 0.149D-01 0.188D+00
 Coeff-Com:  0.115D+00-0.238D+00-0.390D+00 0.261D+00 0.106D+01
 Coeff:     -0.517D-04-0.332D-04-0.377D-02-0.741D-02 0.149D-01 0.188D+00
 Coeff:      0.115D+00-0.238D+00-0.390D+00 0.261D+00 0.106D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.98D-05 MaxDP=9.19D-03 DE=-1.56D-05 OVMax= 2.26D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.72D-05    CP:  8.95D-01  3.58D-02  1.03D+00  1.05D+00  1.49D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.92D+00
                    CP:  1.45D+00
 E= -2747.60089531651     Delta-E=       -0.000001762613 Rises=F Damp=F
 DIIS: error= 1.13D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.60089531651     IErMin=12 ErrMin= 1.13D-05
 ErrMax= 1.13D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.32D-07 BMatP= 8.58D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.643D-04 0.755D-05-0.442D-02 0.167D-02 0.804D-02 0.516D-01
 Coeff-Com:  0.892D-01 0.563D-01-0.287D+00-0.167D+00 0.416D+00 0.836D+00
 Coeff:      0.643D-04 0.755D-05-0.442D-02 0.167D-02 0.804D-02 0.516D-01
 Coeff:      0.892D-01 0.563D-01-0.287D+00-0.167D+00 0.416D+00 0.836D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.37D-05 MaxDP=5.60D-03 DE=-1.76D-06 OVMax= 6.64D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.53D-06    CP:  8.94D-01  3.60D-02  1.03D+00  1.06D+00  1.51D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.96D+00
                    CP:  1.60D+00  1.60D+00
 E= -2747.60089557302     Delta-E=       -0.000000256507 Rises=F Damp=F
 DIIS: error= 6.13D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.60089557302     IErMin=13 ErrMin= 6.13D-06
 ErrMax= 6.13D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.84D-08 BMatP= 3.32D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.313D-04 0.715D-05-0.691D-03 0.591D-03 0.530D-03-0.153D-02
 Coeff-Com: -0.244D-02 0.336D-02 0.898D-02-0.222D-01-0.619D-01 0.135D+00
 Coeff-Com:  0.940D+00
 Coeff:      0.313D-04 0.715D-05-0.691D-03 0.591D-03 0.530D-03-0.153D-02
 Coeff:     -0.244D-02 0.336D-02 0.898D-02-0.222D-01-0.619D-01 0.135D+00
 Coeff:      0.940D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.37D-06 MaxDP=1.47D-03 DE=-2.57D-07 OVMax= 1.46D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.02D-06    CP:  8.94D-01  3.60D-02  1.03D+00  1.06D+00  1.52D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.97D+00
                    CP:  1.65D+00  1.74D+00  1.62D+00
 E= -2747.60089563894     Delta-E=       -0.000000065914 Rises=F Damp=F
 DIIS: error= 5.73D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.60089563894     IErMin=14 ErrMin= 5.73D-06
 ErrMax= 5.73D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.69D-08 BMatP= 4.84D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.914D-05-0.190D-05 0.997D-03-0.434D-03-0.202D-02-0.123D-01
 Coeff-Com: -0.215D-01-0.139D-01 0.709D-01 0.401D-01-0.111D+00-0.215D+00
 Coeff-Com:  0.854D-01 0.118D+01
 Coeff:     -0.914D-05-0.190D-05 0.997D-03-0.434D-03-0.202D-02-0.123D-01
 Coeff:     -0.215D-01-0.139D-01 0.709D-01 0.401D-01-0.111D+00-0.215D+00
 Coeff:      0.854D-01 0.118D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.37D-06 MaxDP=1.16D-03 DE=-6.59D-08 OVMax= 1.88D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.05D-06    CP:  8.94D-01  3.61D-02  1.03D+00  1.07D+00  1.52D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.98D+00
                    CP:  1.67D+00  1.87D+00  2.06D+00  1.59D+00
 E= -2747.60089569834     Delta-E=       -0.000000059406 Rises=F Damp=F
 DIIS: error= 4.77D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.60089569834     IErMin=15 ErrMin= 4.77D-06
 ErrMax= 4.77D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.99D-08 BMatP= 2.69D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.236D-04-0.435D-05 0.959D-03-0.447D-03-0.187D-02-0.886D-02
 Coeff-Com: -0.551D-02 0.574D-02 0.212D-01 0.134D-01-0.165D-01-0.156D+00
 Coeff-Com: -0.544D+00 0.537D+00 0.115D+01
 Coeff:     -0.236D-04-0.435D-05 0.959D-03-0.447D-03-0.187D-02-0.886D-02
 Coeff:     -0.551D-02 0.574D-02 0.212D-01 0.134D-01-0.165D-01-0.156D+00
 Coeff:     -0.544D+00 0.537D+00 0.115D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.93D-06 MaxDP=9.72D-04 DE=-5.94D-08 OVMax= 2.41D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  8.90D-07    CP:  8.94D-01  3.61D-02  1.03D+00  1.07D+00  1.52D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.98D+00
                    CP:  1.69D+00  1.97D+00  2.37D+00  2.11D+00  1.92D+00
 E= -2747.60089575727     Delta-E=       -0.000000058933 Rises=F Damp=F
 DIIS: error= 3.64D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.60089575727     IErMin=16 ErrMin= 3.64D-06
 ErrMax= 3.64D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.20D-08 BMatP= 1.99D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.147D-05 0.222D-05-0.673D-03-0.551D-04 0.497D-03 0.863D-02
 Coeff-Com:  0.268D-01 0.274D-01-0.792D-01-0.581D-01 0.120D+00 0.230D+00
 Coeff-Com: -0.281D+00-0.112D+01 0.394D+00 0.173D+01
 Coeff:      0.147D-05 0.222D-05-0.673D-03-0.551D-04 0.497D-03 0.863D-02
 Coeff:      0.268D-01 0.274D-01-0.792D-01-0.581D-01 0.120D+00 0.230D+00
 Coeff:     -0.281D+00-0.112D+01 0.394D+00 0.173D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.72D-06 MaxDP=7.57D-04 DE=-5.89D-08 OVMax= 3.85D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.32D-06    CP:  8.94D-01  3.61D-02  1.03D+00  1.07D+00  1.53D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.99D+00
                    CP:  1.71D+00  2.02D+00  2.44D+00  2.35D+00  3.00D+00
                    CP:  2.54D+00
 E= -2747.60089581838     Delta-E=       -0.000000061103 Rises=F Damp=F
 DIIS: error= 1.68D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.60089581838     IErMin=17 ErrMin= 1.68D-06
 ErrMax= 1.68D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.94D-09 BMatP= 1.20D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.955D-05 0.118D-05-0.801D-03 0.434D-03 0.167D-02 0.892D-02
 Coeff-Com:  0.123D-01 0.231D-02-0.397D-01-0.244D-01 0.626D-01 0.177D+00
 Coeff-Com:  0.134D+00-0.773D+00-0.423D+00 0.769D+00 0.109D+01
 Coeff:      0.955D-05 0.118D-05-0.801D-03 0.434D-03 0.167D-02 0.892D-02
 Coeff:      0.123D-01 0.231D-02-0.397D-01-0.244D-01 0.626D-01 0.177D+00
 Coeff:      0.134D+00-0.773D+00-0.423D+00 0.769D+00 0.109D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.88D-06 MaxDP=8.34D-04 DE=-6.11D-08 OVMax= 2.48D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.13D-06    CP:  8.94D-01  3.61D-02  1.03D+00  1.07D+00  1.53D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.00D+00
                    CP:  1.72D+00  1.99D+00  2.33D+00  2.35D+00  3.00D+00
                    CP:  3.00D+00  2.03D+00
 E= -2747.60089583612     Delta-E=       -0.000000017737 Rises=F Damp=F
 DIIS: error= 6.62D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.60089583612     IErMin=18 ErrMin= 6.62D-07
 ErrMax= 6.62D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.28D-10 BMatP= 3.94D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.188D-05-0.433D-07 0.253D-04-0.645D-04 0.290D-04 0.239D-03
 Coeff-Com: -0.368D-02-0.732D-02 0.109D-01 0.105D-01-0.140D-01-0.224D-01
 Coeff-Com:  0.844D-01 0.158D+00-0.166D+00-0.340D+00 0.169D+00 0.112D+01
 Coeff:      0.188D-05-0.433D-07 0.253D-04-0.645D-04 0.290D-04 0.239D-03
 Coeff:     -0.368D-02-0.732D-02 0.109D-01 0.105D-01-0.140D-01-0.224D-01
 Coeff:      0.844D-01 0.158D+00-0.166D+00-0.340D+00 0.169D+00 0.112D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.21D-06 MaxDP=4.21D-04 DE=-1.77D-08 OVMax= 9.00D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.47D-07    CP:  8.94D-01  3.61D-02  1.03D+00  1.07D+00  1.53D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.01D+00
                    CP:  1.72D+00  1.96D+00  2.20D+00  2.22D+00  3.00D+00
                    CP:  3.00D+00  2.51D+00  1.50D+00
 E= -2747.60089583804     Delta-E=       -0.000000001922 Rises=F Damp=F
 DIIS: error= 3.32D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.60089583804     IErMin=19 ErrMin= 3.32D-07
 ErrMax= 3.32D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.31D-10 BMatP= 6.28D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.725D-06-0.309D-08 0.135D-03-0.114D-03-0.349D-03-0.166D-02
 Coeff-Com: -0.221D-02-0.304D-03 0.754D-02 0.365D-02-0.133D-01-0.287D-01
 Coeff-Com:  0.339D-02 0.147D+00 0.225D-01-0.194D+00-0.114D+00 0.246D+00
 Coeff-Com:  0.924D+00
 Coeff:     -0.725D-06-0.309D-08 0.135D-03-0.114D-03-0.349D-03-0.166D-02
 Coeff:     -0.221D-02-0.304D-03 0.754D-02 0.365D-02-0.133D-01-0.287D-01
 Coeff:      0.339D-02 0.147D+00 0.225D-01-0.194D+00-0.114D+00 0.246D+00
 Coeff:      0.924D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.01D-07 MaxDP=4.98D-05 DE=-1.92D-09 OVMax= 1.89D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.30D-07    CP:  8.94D-01  3.61D-02  1.03D+00  1.07D+00  1.53D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.01D+00
                    CP:  1.72D+00  1.96D+00  2.17D+00  2.17D+00  3.00D+00
                    CP:  3.00D+00  2.60D+00  1.54D+00  1.23D+00
 E= -2747.60089583820     Delta-E=       -0.000000000165 Rises=F Damp=F
 DIIS: error= 2.32D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.60089583820     IErMin=20 ErrMin= 2.32D-07
 ErrMax= 2.32D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.11D-11 BMatP= 1.31D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.452D-06-0.230D-07 0.320D-04 0.942D-05-0.864D-04-0.686D-03
 Coeff-Com: -0.139D-03 0.148D-02 0.462D-03-0.941D-03-0.197D-02-0.472D-02
 Coeff-Com: -0.117D-01 0.141D-01 0.325D-01 0.485D-02-0.567D-01-0.123D+00
 Coeff-Com:  0.245D+00 0.901D+00
 Coeff:     -0.452D-06-0.230D-07 0.320D-04 0.942D-05-0.864D-04-0.686D-03
 Coeff:     -0.139D-03 0.148D-02 0.462D-03-0.941D-03-0.197D-02-0.472D-02
 Coeff:     -0.117D-01 0.141D-01 0.325D-01 0.485D-02-0.567D-01-0.123D+00
 Coeff:      0.245D+00 0.901D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.83D-08 MaxDP=1.15D-05 DE=-1.65D-10 OVMax= 6.10D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.60089583867     Delta-E=       -0.000000000465 Rises=F Damp=F
 DIIS: error= 2.02D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.60089583867     IErMin=20 ErrMin= 2.02D-07
 ErrMax= 2.02D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.06D-11 BMatP= 5.11D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.264D-06-0.672D-04 0.625D-04 0.197D-03 0.980D-03 0.817D-03
 Coeff-Com: -0.710D-03-0.305D-02-0.533D-03 0.621D-02 0.124D-01-0.228D-03
 Coeff-Com: -0.715D-01-0.158D-01 0.986D-01 0.608D-01-0.121D+00-0.514D+00
 Coeff-Com: -0.288D-01 0.158D+01
 Coeff:      0.264D-06-0.672D-04 0.625D-04 0.197D-03 0.980D-03 0.817D-03
 Coeff:     -0.710D-03-0.305D-02-0.533D-03 0.621D-02 0.124D-01-0.228D-03
 Coeff:     -0.715D-01-0.158D-01 0.986D-01 0.608D-01-0.121D+00-0.514D+00
 Coeff:     -0.288D-01 0.158D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.42D-07 MaxDP=4.73D-05 DE=-4.65D-10 OVMax= 8.19D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.69D-07    CP:  1.00D+00
 E= -2747.60089583873     Delta-E=       -0.000000000062 Rises=F Damp=F
 DIIS: error= 1.58D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.60089583873     IErMin=20 ErrMin= 1.58D-07
 ErrMax= 1.58D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.61D-11 BMatP= 3.06D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.112D-05-0.362D-04-0.151D-04 0.191D-03-0.125D-04-0.662D-03
 Coeff-Com:  0.321D-03 0.576D-03-0.286D-04-0.309D-03 0.391D-02 0.122D-01
 Coeff-Com: -0.968D-02-0.286D-01 0.824D-02 0.886D-01 0.354D-01-0.475D+00
 Coeff-Com: -0.453D+00 0.182D+01
 Coeff:      0.112D-05-0.362D-04-0.151D-04 0.191D-03-0.125D-04-0.662D-03
 Coeff:      0.321D-03 0.576D-03-0.286D-04-0.309D-03 0.391D-02 0.122D-01
 Coeff:     -0.968D-02-0.286D-01 0.824D-02 0.886D-01 0.354D-01-0.475D+00
 Coeff:     -0.453D+00 0.182D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.98D-07 MaxDP=5.67D-05 DE=-6.18D-11 OVMax= 8.48D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  7.60D-08    CP:  1.00D+00  2.17D+00
 E= -2747.60089583886     Delta-E=       -0.000000000133 Rises=F Damp=F
 DIIS: error= 1.02D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.60089583886     IErMin=20 ErrMin= 1.02D-07
 ErrMax= 1.02D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.16D-12 BMatP= 1.61D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.184D-04-0.329D-04-0.980D-04 0.885D-04 0.411D-03-0.101D-03
 Coeff-Com: -0.554D-03-0.622D-03-0.214D-03 0.377D-02 0.121D-01-0.347D-02
 Coeff-Com: -0.269D-01-0.500D-02 0.598D-01 0.163D+00-0.139D+00-0.709D+00
 Coeff-Com:  0.359D+00 0.129D+01
 Coeff:     -0.184D-04-0.329D-04-0.980D-04 0.885D-04 0.411D-03-0.101D-03
 Coeff:     -0.554D-03-0.622D-03-0.214D-03 0.377D-02 0.121D-01-0.347D-02
 Coeff:     -0.269D-01-0.500D-02 0.598D-01 0.163D+00-0.139D+00-0.709D+00
 Coeff:      0.359D+00 0.129D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.66D-07 MaxDP=2.65D-05 DE=-1.33D-10 OVMax= 6.63D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.15D-08    CP:  1.00D+00  2.94D+00  1.37D+00
 E= -2747.60089583885     Delta-E=        0.000000000010 Rises=F Damp=F
 DIIS: error= 6.04D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.60089583886     IErMin=20 ErrMin= 6.04D-08
 ErrMax= 6.04D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.65D-12 BMatP= 8.16D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.128D-04-0.731D-04 0.641D-04 0.418D-03-0.248D-03-0.363D-03
 Coeff-Com: -0.172D-03-0.306D-03-0.196D-02-0.219D-02 0.605D-02 0.791D-02
 Coeff-Com: -0.849D-02-0.368D-01 0.354D-01 0.259D+00 0.594D-01-0.104D+01
 Coeff-Com:  0.387D+00 0.134D+01
 Coeff:     -0.128D-04-0.731D-04 0.641D-04 0.418D-03-0.248D-03-0.363D-03
 Coeff:     -0.172D-03-0.306D-03-0.196D-02-0.219D-02 0.605D-02 0.791D-02
 Coeff:     -0.849D-02-0.368D-01 0.354D-01 0.259D+00 0.594D-01-0.104D+01
 Coeff:      0.387D+00 0.134D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.40D-07 MaxDP=2.12D-05 DE= 1.00D-11 OVMax= 5.37D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  9.03D-08    CP:  1.00D+00  3.00D+00  1.98D+00  1.43D+00
 E= -2747.60089583888     Delta-E=       -0.000000000031 Rises=F Damp=F
 DIIS: error= 2.38D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.60089583888     IErMin=20 ErrMin= 2.38D-08
 ErrMax= 2.38D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.00D-12 BMatP= 3.65D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.342D-04 0.170D-04-0.422D-04-0.811D-04 0.118D-03 0.254D-03
 Coeff-Com: -0.124D-03-0.248D-02-0.442D-02 0.379D-02 0.117D-01-0.232D-02
 Coeff-Com: -0.327D-01-0.409D-01 0.132D+00 0.250D+00-0.428D+00-0.341D+00
 Coeff-Com:  0.396D+00 0.106D+01
 Coeff:      0.342D-04 0.170D-04-0.422D-04-0.811D-04 0.118D-03 0.254D-03
 Coeff:     -0.124D-03-0.248D-02-0.442D-02 0.379D-02 0.117D-01-0.232D-02
 Coeff:     -0.327D-01-0.409D-01 0.132D+00 0.250D+00-0.428D+00-0.341D+00
 Coeff:      0.396D+00 0.106D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.74D-08 MaxDP=1.36D-05 DE=-3.09D-11 OVMax= 2.25D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.57D-08    CP:  1.00D+00  3.00D+00  2.35D+00  1.27D+00  1.48D+00
 E= -2747.60089583885     Delta-E=        0.000000000036 Rises=F Damp=F
 DIIS: error= 9.53D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.60089583888     IErMin=20 ErrMin= 9.53D-09
 ErrMax= 9.53D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.30D-13 BMatP= 1.00D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.230D-04-0.780D-04 0.761D-04 0.893D-04 0.550D-04 0.377D-04
 Coeff-Com:  0.292D-03 0.189D-03-0.961D-03-0.619D-03 0.922D-03 0.457D-02
 Coeff-Com: -0.991D-02-0.438D-01 0.150D-01 0.203D+00-0.158D+00-0.287D+00
 Coeff-Com:  0.184D+00 0.109D+01
 Coeff:     -0.230D-04-0.780D-04 0.761D-04 0.893D-04 0.550D-04 0.377D-04
 Coeff:      0.292D-03 0.189D-03-0.961D-03-0.619D-03 0.922D-03 0.457D-02
 Coeff:     -0.991D-02-0.438D-01 0.150D-01 0.203D+00-0.158D+00-0.287D+00
 Coeff:      0.184D+00 0.109D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.66D-08 MaxDP=5.08D-06 DE= 3.64D-11 OVMax= 7.69D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  6.02D-09    CP:  1.00D+00  3.00D+00  2.47D+00  1.19D+00  1.62D+00
                    CP:  1.64D+00
 E= -2747.60089583892     Delta-E=       -0.000000000071 Rises=F Damp=F
 DIIS: error= 4.78D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.60089583892     IErMin=20 ErrMin= 4.78D-09
 ErrMax= 4.78D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.57D-14 BMatP= 2.30D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.168D-04 0.246D-04-0.168D-04-0.516D-04 0.108D-03 0.812D-03
 Coeff-Com:  0.877D-03-0.151D-02-0.281D-02 0.155D-02 0.934D-02 0.427D-02
 Coeff-Com: -0.462D-01-0.495D-01 0.150D+00 0.532D-01-0.162D+00-0.239D+00
 Coeff-Com:  0.199D+00 0.108D+01
 Coeff:     -0.168D-04 0.246D-04-0.168D-04-0.516D-04 0.108D-03 0.812D-03
 Coeff:      0.877D-03-0.151D-02-0.281D-02 0.155D-02 0.934D-02 0.427D-02
 Coeff:     -0.462D-01-0.495D-01 0.150D+00 0.532D-01-0.162D+00-0.239D+00
 Coeff:      0.199D+00 0.108D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.76D-09 MaxDP=9.90D-07 DE=-7.09D-11 OVMax= 2.87D-07

 Error on total polarization charges =  0.01491
 SCF Done:  E(UBHandHLYP) =  -2747.60089584     A.U. after   27 cycles
            NFock= 27  Conv=0.68D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739197950503D+03 PE=-9.651830132330D+03 EE= 2.592516717392D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Mon Jul 26 21:53:39 2021, MaxMem=  4294967296 cpu:      3847.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15755495D+03


 **** Warning!!: The largest beta MO coefficient is  0.15662553D+03

 Leave Link  801 at Mon Jul 26 21:53:39 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 21:53:40 2021, MaxMem=  4294967296 cpu:        17.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 21:53:40 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     267
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 21:58:09 2021, MaxMem=  4294967296 cpu:      4225.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.10D+02 2.90D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.01D+01 5.55D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.42D-01 2.04D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.80D-03 9.89D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 5.83D-05 9.70D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.73D-07 5.03D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 5.09D-09 4.80D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 5.74D-11 6.26D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 4.35D-13 3.95D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.82D-15 4.22D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 4.32D-15 6.08D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   626 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.42 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 22:16:11 2021, MaxMem=  4294967296 cpu:     17240.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     267
 Leave Link  701 at Mon Jul 26 22:16:23 2021, MaxMem=  4294967296 cpu:       184.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 22:16:23 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 22:19:58 2021, MaxMem=  4294967296 cpu:      3419.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-6.33570371D-01-3.96116533D+00-3.34823145D-01
 Polarizability= 1.66092511D+02 3.37899697D-01 1.62716031D+02
                -9.38923206D+00 1.53604939D+00 1.37459003D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000093327   -0.000216814    0.000082328
      2        6          -0.000237715   -0.000060957   -0.000253700
      3        6           0.000135319    0.000047173   -0.000118900
      4        1           0.000053679   -0.000001971   -0.000018144
      5        1           0.000063028    0.000015422   -0.000017775
      6        1           0.000050665    0.000027182    0.000002882
      7        7           0.000159235   -0.000111207    0.000171993
      8        1          -0.000021322   -0.000068449   -0.000055999
      9        1          -0.000066997    0.000083069    0.000143233
     10        1           0.000166235   -0.000052808    0.000031261
     11        8           0.000001249    0.000115580    0.000109570
     12        1          -0.000002866    0.000058603    0.000022696
     13        8          -0.000134210    0.000087002    0.000008692
     14        1          -0.000185476   -0.000116883   -0.000090330
     15        6          -0.000174694    0.000017808   -0.000046503
     16        8          -0.001352867   -0.000581943    0.000711002
     17        1           0.000011334   -0.000134791   -0.000005643
     18        1          -0.000017456   -0.000034194    0.000025807
     19        1          -0.000003137   -0.000071991    0.000036681
     20        6           0.000811955   -0.000282469   -0.000287421
     21        1           0.000010658   -0.000233344    0.000240293
     22        7           0.000162179    0.000518057    0.000156652
     23        6           0.000219083    0.000067439   -0.000286605
     24        1           0.000001726   -0.000001609   -0.000028449
     25        8           0.000095877    0.000120754    0.000097061
     26        1          -0.000027241    0.000418007   -0.000360731
     27       29           0.000343021    0.000575306   -0.000750416
     28       17          -0.000154588   -0.000181971    0.000480463
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001352867 RMS     0.000272651
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jul 26 22:19:59 2021, MaxMem=  4294967296 cpu:         6.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001053178 RMS     0.000183532
 Search for a local minimum.
 Step number  13 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .18353D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.88D-04 DEPred=-3.78D-04 R= 4.98D-01
 Trust test= 4.98D-01 RLast= 7.23D-01 DXMaxT set to 3.00D+00
 ITU=  0  1  1  1  1  1  0 -1  0  1  0  1  0
     Eigenvalues ---   -0.00159  -0.00007   0.00141   0.00230   0.00284
     Eigenvalues ---    0.00335   0.00440   0.01127   0.01401   0.01970
     Eigenvalues ---    0.02018   0.02276   0.02890   0.03073   0.03274
     Eigenvalues ---    0.03397   0.03867   0.04068   0.04195   0.04451
     Eigenvalues ---    0.04583   0.04728   0.04798   0.04900   0.05456
     Eigenvalues ---    0.05593   0.05822   0.06044   0.06047   0.07005
     Eigenvalues ---    0.07176   0.07323   0.08287   0.08425   0.09198
     Eigenvalues ---    0.09468   0.09901   0.10419   0.11226   0.11563
     Eigenvalues ---    0.12796   0.13403   0.14377   0.15579   0.15924
     Eigenvalues ---    0.15975   0.16191   0.17046   0.18404   0.20266
     Eigenvalues ---    0.24754   0.25390   0.26003   0.26218   0.30654
     Eigenvalues ---    0.31457   0.32492   0.34171   0.34369   0.36018
     Eigenvalues ---    0.36098   0.36222   0.36501   0.36593   0.37028
     Eigenvalues ---    0.37199   0.37461   0.47089   0.47098   0.47708
     Eigenvalues ---    0.47961   0.50127   0.51131   0.55142   0.55282
     Eigenvalues ---    0.80184   0.81937   0.88733
 Eigenvalue     1 is  -1.59D-03 should be greater than     0.000000 Eigenvector:
                          D28       D32       D30       A51       D66
   1                    0.40285   0.40005   0.39846  -0.35327  -0.32758
                          D62       D64       R20       D43       D41
   1                   -0.32565  -0.32122   0.14353  -0.08682  -0.06755
 Eigenvalue     2 is  -6.59D-05 should be greater than     0.000000 Eigenvector:
                          D31       D27       D29       D62       D66
   1                   -0.35147  -0.34126  -0.34038  -0.23337  -0.23084
                          D64       D32       D28       D30       D24
   1                   -0.22481  -0.19387  -0.18366  -0.18278   0.17559
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-1.60640563D-03 EMin=-1.58861662D-03
 I=     1 Eig=   -1.59D-03 Dot1= -9.95D-05
 I=     1 Stepn= -6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  9.95D-05.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad=  6.13D-06.
 Quintic linear search produced a step of -0.34592.
 Iteration  1 RMS(Cart)=  0.08675284 RMS(Int)=  0.01973377
 Iteration  2 RMS(Cart)=  0.02946282 RMS(Int)=  0.00134605
 Iteration  3 RMS(Cart)=  0.00116453 RMS(Int)=  0.00065130
 Iteration  4 RMS(Cart)=  0.00000206 RMS(Int)=  0.00065130
 Iteration  5 RMS(Cart)=  0.00000001 RMS(Int)=  0.00065130
 ITry= 1 IFail=0 DXMaxC= 8.31D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85883   0.00021   0.00020   0.00216   0.00236   2.86119
    R2        2.47072  -0.00008   0.00070   0.00463   0.00534   2.47605
    R3        2.29579   0.00014  -0.00055  -0.00366  -0.00420   2.29159
    R4        2.87546   0.00032  -0.00158   0.00079  -0.00079   2.87468
    R5        2.78176  -0.00002  -0.00018  -0.00001  -0.00019   2.78157
    R6        2.05595   0.00009   0.00017  -0.00078  -0.00060   2.05535
    R7        2.04953   0.00002   0.00016   0.00017   0.00033   2.04986
    R8        2.04703   0.00001   0.00004  -0.00010  -0.00006   2.04697
    R9        2.05294   0.00004   0.00027   0.00011   0.00038   2.05332
   R10        1.90934  -0.00012   0.00003   0.00028   0.00031   1.90965
   R11        1.91168   0.00007   0.00020  -0.00058  -0.00039   1.91129
   R12        3.81220   0.00018   0.00137   0.01091   0.01228   3.82448
   R13        1.81985   0.00001   0.00000  -0.00032  -0.00033   1.81952
   R14        2.05291   0.00007   0.00014  -0.00021  -0.00007   2.05285
   R15        2.04929   0.00002   0.00012  -0.00014  -0.00002   2.04928
   R16        2.04706   0.00006   0.00012   0.00017   0.00029   2.04735
   R17        2.87383   0.00032  -0.00131  -0.00027  -0.00169   2.87214
   R18        4.05110   0.00001   0.00050  -0.00270  -0.00208   4.04902
   R19        2.30736  -0.00105   0.00052   0.00405   0.00491   2.31227
   R20        3.96896   0.00053  -0.00618  -0.08612  -0.09306   3.87590
   R21        1.91211  -0.00011   0.00011  -0.00003   0.00008   1.91219
   R22        2.85579  -0.00017  -0.00031  -0.00269  -0.00197   2.85382
   R23        2.45822  -0.00017  -0.00086  -0.00454  -0.00540   2.45282
   R24        1.90848   0.00018  -0.00008  -0.00057  -0.00065   1.90783
   R25        2.78189   0.00006  -0.00141  -0.00047  -0.00127   2.78062
   R26        3.81251   0.00002  -0.00040   0.00833   0.00728   3.81979
   R27        2.05800  -0.00053   0.00066  -0.00004   0.00055   2.05855
   R28        1.82095   0.00002   0.00013   0.00049   0.00062   1.82157
   R29        4.31648  -0.00021  -0.00254   0.00047  -0.00207   4.31440
    A1        1.98718   0.00034  -0.00094  -0.00547  -0.00641   1.98077
    A2        2.14779  -0.00025   0.00088   0.00554   0.00642   2.15421
    A3        2.14744  -0.00008   0.00010  -0.00012  -0.00002   2.14742
    A4        1.98173   0.00024  -0.00085  -0.00094  -0.00178   1.97995
    A5        1.88768  -0.00029   0.00035   0.00659   0.00694   1.89463
    A6        1.82789   0.00003   0.00018  -0.00036  -0.00019   1.82770
    A7        1.97707  -0.00005  -0.00071  -0.00374  -0.00444   1.97263
    A8        1.90662  -0.00008   0.00108  -0.00109  -0.00002   1.90661
    A9        1.87408   0.00015   0.00006  -0.00019  -0.00014   1.87394
   A10        1.90717   0.00005  -0.00036   0.00023  -0.00012   1.90705
   A11        1.92872   0.00007  -0.00001   0.00096   0.00095   1.92967
   A12        1.93910   0.00003  -0.00072  -0.00011  -0.00083   1.93827
   A13        1.89431  -0.00006   0.00024  -0.00022   0.00002   1.89433
   A14        1.89727  -0.00004   0.00052  -0.00069  -0.00017   1.89710
   A15        1.89646  -0.00005   0.00037  -0.00022   0.00015   1.89661
   A16        1.91117   0.00006  -0.00065  -0.00274  -0.00342   1.90775
   A17        1.92707  -0.00018  -0.00122  -0.00267  -0.00387   1.92320
   A18        1.98532   0.00017   0.00034   0.00861   0.00895   1.99427
   A19        1.84750   0.00004   0.00041   0.00173   0.00214   1.84964
   A20        1.93626  -0.00017   0.00238  -0.00030   0.00207   1.93833
   A21        1.85085   0.00007  -0.00130  -0.00516  -0.00645   1.84441
   A22        1.92654  -0.00008  -0.00042  -0.00341  -0.00383   1.92271
   A23        1.89737   0.00003   0.00085   0.00056   0.00142   1.89879
   A24        1.89727  -0.00010  -0.00056   0.00006  -0.00050   1.89677
   A25        1.93743   0.00020   0.00143   0.00103   0.00250   1.93993
   A26        2.43727   0.00004   0.00136   0.00172   0.00304   2.44031
   A27        1.89478  -0.00002  -0.00029   0.00005  -0.00023   1.89455
   A28        1.90546  -0.00003   0.00008  -0.00090  -0.00085   1.90461
   A29        1.63947   0.00006  -0.00006  -0.00125  -0.00128   1.63819
   A30        1.93075  -0.00008  -0.00151  -0.00080  -0.00233   1.92842
   A31        1.64509  -0.00002  -0.00166  -0.00148  -0.00313   1.64196
   A32        1.97203   0.00010  -0.00092   0.01614   0.01422   1.98626
   A33        2.13387   0.00003  -0.00318  -0.00435  -0.00668   2.12719
   A34        2.14325   0.00003   0.00053  -0.00168  -0.00159   2.14166
   A35        2.00526  -0.00006   0.00262   0.00601   0.00821   2.01347
   A36        1.84400   0.00006   0.00043   0.00034   0.00071   1.84471
   A37        1.92461   0.00010  -0.00054   0.00141   0.00104   1.92565
   A38        1.86453   0.00004   0.00449   0.00644   0.01109   1.87561
   A39        1.92329  -0.00016   0.00262   0.00320   0.00588   1.92917
   A40        1.93346   0.00023   0.00080  -0.00260  -0.00166   1.93179
   A41        1.96900  -0.00024  -0.00730  -0.00813  -0.01586   1.95314
   A42        1.98795  -0.00035   0.00218   0.00131   0.00309   1.99104
   A43        1.97934   0.00033   0.00438   0.00471   0.00861   1.98794
   A44        1.87239   0.00024  -0.00463  -0.00394  -0.00766   1.86473
   A45        1.82697  -0.00002  -0.00083  -0.00149  -0.00248   1.82449
   A46        1.87997  -0.00030  -0.00267   0.00070  -0.00202   1.87795
   A47        1.93340   0.00000   0.00038   0.00302   0.00340   1.93680
   A48        1.58855   0.00015  -0.00047  -0.02732  -0.02958   1.55897
   A49        1.66029   0.00031   0.00022  -0.00676  -0.00835   1.65194
   A50        1.39513  -0.00012  -0.00304   0.00946   0.00829   1.40342
   A51        2.56257   0.00022   0.05967   0.21196   0.27202   2.83459
   A52        1.67754  -0.00030  -0.00248   0.00250   0.00613   1.68366
   A53        2.98368   0.00004  -0.00351  -0.01786  -0.02129   2.96239
   A54        3.02374  -0.00007   0.00953   0.03089   0.04043   3.06418
    D1       -0.73074   0.00004   0.01558   0.00208   0.01766  -0.71308
    D2       -2.94075   0.00015   0.01685   0.00250   0.01935  -2.92140
    D3        1.34786   0.00010   0.01655   0.00001   0.01656   1.36442
    D4        2.45197  -0.00004   0.01450   0.00337   0.01788   2.46985
    D5        0.24196   0.00008   0.01577   0.00379   0.01956   0.26153
    D6       -1.75261   0.00002   0.01547   0.00131   0.01677  -1.73584
    D7       -3.08497  -0.00007  -0.00052   0.00007  -0.00044  -3.08542
    D8        0.01550   0.00000   0.00058  -0.00107  -0.00048   0.01502
    D9        3.12049   0.00012  -0.00584  -0.00466  -0.01050   3.10999
   D10        1.03721   0.00012  -0.00590  -0.00512  -0.01103   1.02618
   D11       -1.06933   0.00012  -0.00588  -0.00543  -0.01131  -1.08064
   D12       -1.00053  -0.00011  -0.00662   0.00050  -0.00613  -1.00666
   D13       -3.08382  -0.00011  -0.00669   0.00003  -0.00666  -3.09048
   D14        1.09282  -0.00012  -0.00666  -0.00027  -0.00693   1.08589
   D15        1.08755  -0.00001  -0.00626  -0.00292  -0.00918   1.07837
   D16       -0.99574  -0.00001  -0.00632  -0.00339  -0.00971  -1.00544
   D17       -3.10228  -0.00002  -0.00629  -0.00369  -0.00998  -3.11226
   D18       -2.64514   0.00003  -0.01559  -0.01154  -0.02713  -2.67226
   D19        1.61050   0.00005  -0.01500  -0.01048  -0.02549   1.58501
   D20       -0.46777  -0.00002  -0.01270  -0.00775  -0.02045  -0.48823
   D21        1.42533  -0.00002  -0.01423  -0.01273  -0.02696   1.39837
   D22       -0.60222   0.00000  -0.01365  -0.01168  -0.02533  -0.62754
   D23       -2.68049  -0.00007  -0.01135  -0.00894  -0.02028  -2.70078
   D24       -0.68128   0.00000  -0.01519  -0.00891  -0.02410  -0.70538
   D25       -2.70883   0.00002  -0.01460  -0.00786  -0.02247  -2.73130
   D26        1.49608  -0.00005  -0.01231  -0.00512  -0.01743   1.47865
   D27       -1.19239   0.00012   0.02001  -0.03223  -0.01247  -1.20485
   D28        2.51886  -0.00019  -0.04117  -0.24171  -0.28266   2.23620
   D29        0.97146   0.00020   0.02129  -0.02959  -0.00853   0.96293
   D30       -1.60048  -0.00011  -0.03989  -0.23908  -0.27872  -1.87920
   D31        2.96956   0.00020   0.02222  -0.03055  -0.00856   2.96100
   D32        0.39763  -0.00011  -0.03896  -0.24003  -0.27875   0.11887
   D33       -1.09082  -0.00004   0.00246  -0.00161   0.00058  -1.09025
   D34        1.05742   0.00027   0.00150  -0.00209  -0.00033   1.05709
   D35        3.10101  -0.00018   0.00046  -0.00237  -0.00219   3.09883
   D36       -1.03393   0.00013  -0.00050  -0.00285  -0.00309  -1.03702
   D37        1.01699  -0.00008   0.00169  -0.00138   0.00004   1.01703
   D38       -3.11796   0.00022   0.00073  -0.00186  -0.00086  -3.11882
   D39        0.00378   0.00031   0.01025   0.00010   0.01086   0.01464
   D40       -3.09243   0.00023   0.01116   0.00050   0.01205  -3.08038
   D41        2.83411  -0.00029  -0.01577   0.04053   0.02417   2.85827
   D42       -0.18964  -0.00022  -0.02531   0.00964  -0.01627  -0.20590
   D43       -1.68661   0.00059   0.01095   0.05209   0.06550  -1.62111
   D44        2.46852   0.00014   0.02171  -0.00924   0.01245   2.48097
   D45        0.26303  -0.00022   0.01807  -0.01325   0.00500   0.26802
   D46       -1.73120   0.00003   0.02339  -0.01167   0.01163  -1.71957
   D47       -0.71512   0.00022   0.02082  -0.00977   0.01113  -0.70399
   D48       -2.92061  -0.00014   0.01718  -0.01378   0.00368  -2.91694
   D49        1.36835   0.00011   0.02250  -0.01220   0.01031   1.37866
   D50        0.01525   0.00003   0.00157   0.00156   0.00320   0.01845
   D51       -3.08404  -0.00006   0.00257   0.00217   0.00467  -3.07938
   D52       -0.52746   0.00007  -0.03901   0.02757  -0.01144  -0.53890
   D53        1.68312   0.00003  -0.03667   0.02958  -0.00724   1.67588
   D54       -2.64170  -0.00003  -0.04097   0.02633  -0.01459  -2.65629
   D55        1.50155   0.00011  -0.03724   0.03072  -0.00644   1.49511
   D56       -2.57105   0.00007  -0.03491   0.03273  -0.00225  -2.57330
   D57       -0.61269   0.00001  -0.03921   0.02948  -0.00959  -0.62229
   D58       -2.61060   0.00011  -0.03955   0.02379  -0.01575  -2.62635
   D59       -0.40002   0.00007  -0.03721   0.02579  -0.01155  -0.41157
   D60        1.55834   0.00001  -0.04151   0.02254  -0.01890   1.53944
   D61       -1.78643  -0.00004   0.03662  -0.01936   0.01779  -1.76864
   D62        0.77419   0.00025   0.09860   0.19539   0.29358   1.06778
   D63        2.49662  -0.00025   0.03316  -0.02203   0.01160   2.50822
   D64       -1.22595   0.00004   0.09514   0.19273   0.28740  -0.93855
   D65        0.33117  -0.00003   0.03449  -0.01821   0.01680   0.34797
   D66        2.89178   0.00026   0.09647   0.19655   0.29260  -3.09880
         Item               Value     Threshold  Converged?
 Maximum Force            0.001053     0.000450     NO 
 RMS     Force            0.000184     0.000300     YES
 Maximum Displacement     0.830814     0.001800     NO 
 RMS     Displacement     0.110291     0.001200     NO 
 Predicted change in Energy=-7.135670D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 22:19:59 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.103546   -1.343802    0.549610
      2          6           0        2.256084   -1.116650   -0.939536
      3          6           0        3.699443   -1.176753   -1.416182
      4          1           0        3.727301   -1.037789   -2.491623
      5          1           0        4.137720   -2.139217   -1.181843
      6          1           0        4.297541   -0.399209   -0.948912
      7          7           0        1.585532    0.145412   -1.291921
      8          1           0        1.692190   -1.923900   -1.401419
      9          1           0        1.286420    0.106850   -2.256413
     10          1           0        2.238340    0.915723   -1.233493
     11          8           0        2.877622   -2.292970    1.015113
     12          1           0        2.706394   -2.431037    1.952502
     13          8           0        1.310537   -0.739376    1.239790
     14          1           0       -4.285344    0.259792    0.552411
     15          6           0       -3.838799   -0.337357    1.342411
     16          8           0       -1.026581   -0.935759   -0.831106
     17          1           0       -2.173740    1.501183    0.739894
     18          1           0       -4.001646    0.161112    2.291622
     19          1           0       -4.332714   -1.301233    1.370088
     20          6           0       -1.992323   -1.249356   -0.148318
     21          1           0       -1.343561    1.032037    2.038562
     22          7           0       -1.594385    0.754243    1.100922
     23          6           0       -2.345218   -0.511057    1.120938
     24          1           0       -2.438265   -2.719515   -1.220339
     25          8           0       -2.751970   -2.263029   -0.431431
     26          1           0       -1.932115   -1.126588    1.919134
     27         29           0        0.047295    0.638513   -0.072677
     28         17           0        0.814736    2.746780    0.350067
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.514074   0.000000
     3  C    2.537544   1.521214   0.000000
     4  H    3.461116   2.140017   1.084740   0.000000
     5  H    2.787199   2.155206   1.083208   1.759861   0.000000
     6  H    2.819829   2.163875   1.086571   1.764345   1.762790
     7  N    2.424321   1.471942   2.496434   2.725147   3.427143
     8  H    2.076593   1.087642   2.141848   2.472937   2.464791
     9  H    3.262798   2.042392   2.859424   2.706182   3.785423
    10  H    2.881506   2.053598   2.558643   2.759729   3.597634
    11  O    1.310270   2.364464   2.798665   3.820292   2.537342
    12  H    1.874464   3.208470   3.729264   4.767981   3.458030
    13  O    1.212659   2.405380   3.598938   4.455697   3.977037
    14  H    6.587066   6.849144   8.348404   8.669046   8.928096
    15  C    6.078892   6.554553   8.070905   8.510951   8.558237
    16  O    3.445369   3.289433   4.768197   5.036579   5.314258
    17  H    5.140556   5.412658   6.805460   7.191062   7.535258
    18  H    6.524778   7.157669   8.651269   9.168065   9.143618
    19  H    6.488485   6.984318   8.502609   8.941257   8.886103
    20  C    4.155980   4.323494   5.831720   6.184654   6.279925
    21  H    4.443437   5.142312   6.499685   7.107771   7.104386
    22  N    4.287240   4.742343   6.171643   6.666191   6.814702
    23  C    4.561950   5.077822   6.589239   7.085446   7.069809
    24  H    5.064914   4.968394   6.331661   6.516025   6.601652
    25  O    5.038200   5.162651   6.615926   6.908442   6.931543
    26  H    4.267240   5.070809   6.545326   7.175769   6.890890
    27  Cu   2.923180   2.951405   4.293994   4.712084   5.067308
    28  Cl   4.293449   4.320491   5.180278   5.557085   6.104255
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.787339   0.000000
     8  H    3.052425   2.074950   0.000000
     9  H    3.321521   1.010544   2.240449   0.000000
    10  H    2.459744   1.011411   2.896539   1.614557   0.000000
    11  O    3.075694   3.596889   2.716816   4.358204   3.969965
    12  H    3.883076   4.291934   3.540421   5.115874   4.644399
    13  O    3.718645   2.695928   2.919716   3.597237   3.117258
    14  H    8.738087   6.154822   6.657092   6.241590   6.795451
    15  C    8.453047   6.049474   6.374759   6.278274   6.718416
    16  O    5.352386   2.864335   2.948456   2.910070   3.774866
    17  H    6.952771   4.483136   5.591228   4.784844   4.868621
    18  H    8.927010   6.637663   7.099689   6.975042   7.206476
    19  H    8.981799   6.648662   6.660964   6.834390   7.407583
    20  C    6.397350   4.006776   3.949799   4.127169   4.874801
    21  H    6.541827   4.523031   5.457730   5.120507   4.852823
    22  N    6.344057   4.025946   4.922980   4.471002   4.490585
    23  C    6.958666   4.658716   4.965790   4.997710   5.346780
    24  H    7.129416   4.940028   4.210279   4.789058   5.923324
    25  O    7.310077   5.035370   4.561408   5.025484   5.970843
    26  H    6.896621   4.929776   4.979695   5.414382   5.612734
    27  Cu   4.461978   2.023827   3.322227   2.566476   2.494999
    28  Cl   4.869755   3.171335   5.064867   3.739713   2.808394
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.962850   0.000000
    13  O    2.218082   2.306099   0.000000
    14  H    7.618318   7.621366   5.725794   0.000000
    15  C    7.002989   6.898932   5.166025   1.086319   0.000000
    16  O    4.526958   4.890750   3.128785   3.736710   3.604279
    17  H    6.323575   6.383454   4.172551   2.456639   2.552582
    18  H    7.414601   7.199447   5.489674   1.764958   1.084431
    19  H    7.286872   7.152951   5.672649   1.762849   1.083409
    20  C    5.114594   5.280886   3.618814   2.833107   2.542339
    21  H    5.470055   5.329393   3.289404   3.385129   2.930201
    22  N    5.412182   5.419216   3.269366   2.790450   2.507449
    23  C    5.519463   5.467779   3.664806   2.163682   1.519870
    24  H    5.782546   6.051253   4.901704   3.928182   3.768801
    25  O    5.812546   5.958616   4.649566   3.111882   2.834771
    26  H    5.031030   4.818554   3.335601   3.054124   2.142648
    27  Cu   4.217539   4.538094   2.284060   4.393851   4.249296
    28  Cl   5.486061   5.740728   3.631901   5.677752   5.670276
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.118124   0.000000
    18  H    4.450344   2.746796   0.000000
    19  H    3.988652   3.593306   1.759910   0.000000
    20  C    1.223602   2.896083   3.461228   2.790283   0.000000
    21  H    3.493951   1.611159   2.808552   3.850460   3.226158
    22  N    2.628924   1.011886   2.750359   3.434513   2.394445
    23  C    2.393669   2.055166   2.136835   2.153275   1.510176
    24  H    2.307844   4.661200   4.803753   3.508672   1.873355
    25  O    2.213223   3.984426   3.853980   2.582494   1.297979
    26  H    2.901763   2.890358   2.465741   2.468771   2.071969
    27  Cu   2.051037   2.517432   4.712933   5.002866   2.780254
    28  Cl   4.283305   3.261052   5.801107   6.627450   4.908877
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.009580   0.000000
    23  C    2.055843   1.471440   0.000000
    24  H    5.088513   4.262322   3.219864   0.000000
    25  O    4.352235   3.576597   2.375859   0.963933   0.000000
    26  H    2.240608   2.078716   1.089335   3.556669   2.736570
    27  Cu   2.558647   2.021347   2.910386   4.332608   4.047658
    28  Cl   3.232585   3.215252   4.603591   6.551990   6.199219
                   26         27         28
    26  H    0.000000
    27  Cu   3.316769   0.000000
    28  Cl   5.001014   2.283083   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.82D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.911188   -1.022595    0.922071
      2          6           0        2.331164   -0.916530   -0.528719
      3          6           0        3.839664   -0.929301   -0.724564
      4          1           0        4.063317   -0.882679   -1.784972
      5          1           0        4.267882   -1.839186   -0.321976
      6          1           0        4.304342   -0.079026   -0.232889
      7          7           0        1.684100    0.266810   -1.118320
      8          1           0        1.900337   -1.793782   -1.005983
      9          1           0        1.573871    0.126521   -2.112990
     10          1           0        2.279731    1.077786   -1.015880
     11          8           0        2.624775   -1.878663    1.611091
     12          1           0        2.286402   -1.945139    2.510070
     13          8           0        0.976649   -0.410259    1.393476
     14          1           0       -4.428241    0.181213   -0.401529
     15          6           0       -4.112565   -0.316728    0.510881
     16          8           0       -0.917954   -0.928141   -1.042007
     17          1           0       -2.446330    1.561071    0.049133
     18          1           0       -4.472926    0.251275    1.361471
     19          1           0       -4.559997   -1.302984    0.540509
     20          6           0       -1.980216   -1.239855   -0.520822
     21          1           0       -1.855630    1.257999    1.517143
     22          7           0       -1.913018    0.885113    0.580706
     23          6           0       -2.597828   -0.417252    0.584850
     24          1           0       -2.151323   -2.821965   -1.509312
     25          8           0       -2.627678   -2.318841   -0.839148
     26          1           0       -2.315697   -0.934808    1.500923
     27         29           0       -0.076305    0.768725   -0.255225
     28         17           0        0.504397    2.948707    0.095389
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6509809      0.3883801      0.2953354
 Leave Link  202 at Mon Jul 26 22:19:59 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1574.0356964747 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2159
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.49D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     119
 GePol: Fraction of low-weight points (<1% of avg)   =       5.51%
 GePol: Cavity surface area                          =    295.065 Ang**2
 GePol: Cavity volume                                =    304.458 Ang**3
 Leave Link  301 at Mon Jul 26 22:19:59 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.81D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.66D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 22:20:01 2021, MaxMem=  4294967296 cpu:        23.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 22:20:01 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30269.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999151    0.036832   -0.004105    0.018014 Ang=   4.72 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.06129363754    
 Leave Link  401 at Mon Jul 26 22:20:05 2021, MaxMem=  4294967296 cpu:        45.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13983843.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.33D-15 for    999.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.64D-15 for   1916     36.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.66D-15 for   2157.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.37D-12 for   1602   1585.
 E= -2747.56072178619    
 DIIS: error= 1.27D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.56072178619     IErMin= 1 ErrMin= 1.27D-02
 ErrMax= 1.27D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-01 BMatP= 2.91D-01
 IDIUse=3 WtCom= 8.73D-01 WtEn= 1.27D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=7.56D-02 MaxDP=1.30D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.60D-02    CP:  1.49D+00
 E= -2745.17801236270     Delta-E=        2.382709423496 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 7.91D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.56072178619     IErMin= 1 ErrMin= 1.27D-02
 ErrMax= 7.91D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.91D+01 BMatP= 2.91D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.986D+00 0.136D-01
 Coeff:      0.986D+00 0.136D-01
 Gap=     0.017 Goal=   None    Shift=    0.000
 Gap=     0.422 Goal=   None    Shift=    0.000
 RMSDP=1.22D-01 MaxDP=1.79D+01 DE= 2.38D+00 OVMax= 5.57D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.89D-02    CP:  1.16D+00 -5.48D-03
 E= -2747.59635616497     Delta-E=       -2.418343802277 Rises=F Damp=F
 DIIS: error= 2.78D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.59635616497     IErMin= 3 ErrMin= 2.78D-03
 ErrMax= 2.78D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.06D-02 BMatP= 2.91D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.117D-01 0.260D-01 0.986D+00
 Coeff:     -0.117D-01 0.260D-01 0.986D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.49D-03 MaxDP=3.12D-01 DE=-2.42D+00 OVMax= 1.67D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.63D-03    CP:  1.15D+00  2.14D-02  1.00D+00
 E= -2747.59960127532     Delta-E=       -0.003245110351 Rises=F Damp=F
 DIIS: error= 5.09D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.59960127532     IErMin= 4 ErrMin= 5.09D-04
 ErrMax= 5.09D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.37D-03 BMatP= 2.06D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.115D-01 0.507D-02 0.210D+00 0.796D+00
 Coeff:     -0.115D-01 0.507D-02 0.210D+00 0.796D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.33D-04 MaxDP=5.81D-02 DE=-3.25D-03 OVMax= 6.81D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.01D-04    CP:  1.15D+00  2.17D-02  1.00D+00  1.00D+00
 E= -2747.59991008670     Delta-E=       -0.000308811374 Rises=F Damp=F
 DIIS: error= 4.26D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.59991008670     IErMin= 5 ErrMin= 4.26D-04
 ErrMax= 4.26D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.70D-04 BMatP= 1.37D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.376D-02-0.672D-03-0.390D-03 0.396D+00 0.609D+00
 Coeff:     -0.376D-02-0.672D-03-0.390D-03 0.396D+00 0.609D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.20D-04 MaxDP=3.59D-02 DE=-3.09D-04 OVMax= 4.72D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.87D-04    CP:  1.15D+00  2.23D-02  1.01D+00  1.05D+00  9.55D-01
 E= -2747.60009790630     Delta-E=       -0.000187819602 Rises=F Damp=F
 DIIS: error= 3.40D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.60009790630     IErMin= 6 ErrMin= 3.40D-04
 ErrMax= 3.40D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.98D-05 BMatP= 6.70D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.122D-02-0.710D-03-0.866D-03 0.282D-01 0.178D+00 0.797D+00
 Coeff:     -0.122D-02-0.710D-03-0.866D-03 0.282D-01 0.178D+00 0.797D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.40D-04 MaxDP=5.42D-02 DE=-1.88D-04 OVMax= 5.09D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  9.27D-05    CP:  1.16D+00  2.14D-02  1.02D+00  1.04D+00  1.06D+00
                    CP:  1.46D+00
 E= -2747.60018296125     Delta-E=       -0.000085054953 Rises=F Damp=F
 DIIS: error= 3.01D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.60018296125     IErMin= 7 ErrMin= 3.01D-04
 ErrMax= 3.01D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.12D-05 BMatP= 9.98D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.347D-03-0.506D-04 0.648D-02-0.122D+00-0.154D+00 0.198D+00
 Coeff-Com:  0.107D+01
 Coeff:      0.347D-03-0.506D-04 0.648D-02-0.122D+00-0.154D+00 0.198D+00
 Coeff:      0.107D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.93D-04 MaxDP=5.67D-02 DE=-8.51D-05 OVMax= 7.35D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.98D-05    CP:  1.16D+00  2.07D-02  1.03D+00  1.03D+00  1.14D+00
                    CP:  2.11D+00  1.89D+00
 E= -2747.60028054757     Delta-E=       -0.000097586319 Rises=F Damp=F
 DIIS: error= 2.65D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.60028054757     IErMin= 8 ErrMin= 2.65D-04
 ErrMax= 2.65D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.23D-05 BMatP= 5.12D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.901D-03 0.287D-03-0.895D-02-0.340D-02-0.603D-01-0.404D+00
 Coeff-Com: -0.776D-01 0.155D+01
 Coeff:      0.901D-03 0.287D-03-0.895D-02-0.340D-02-0.603D-01-0.404D+00
 Coeff:     -0.776D-01 0.155D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.32D-04 MaxDP=4.83D-02 DE=-9.76D-05 OVMax= 1.07D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.72D-05    CP:  1.17D+00  2.13D-02  1.04D+00  1.06D+00  1.25D+00
                    CP:  2.86D+00  2.75D+00  2.88D+00
 E= -2747.60039342302     Delta-E=       -0.000112875452 Rises=F Damp=F
 DIIS: error= 1.98D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.60039342302     IErMin= 9 ErrMin= 1.98D-04
 ErrMax= 1.98D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.99D-05 BMatP= 3.23D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.314D-03 0.232D-03-0.894D-02 0.976D-01 0.106D+00-0.350D+00
 Coeff-Com: -0.102D+01 0.565D+00 0.161D+01
 Coeff:      0.314D-03 0.232D-03-0.894D-02 0.976D-01 0.106D+00-0.350D+00
 Coeff:     -0.102D+01 0.565D+00 0.161D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=6.37D-04 MaxDP=7.13D-02 DE=-1.13D-04 OVMax= 1.62D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.53D-04    CP:  1.17D+00  2.22D-02  1.06D+00  1.11D+00  1.38D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.96D+00
 E= -2747.60050574815     Delta-E=       -0.000112325129 Rises=F Damp=F
 DIIS: error= 1.00D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.60050574815     IErMin=10 ErrMin= 1.00D-04
 ErrMax= 1.00D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.86D-06 BMatP= 1.99D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.378D-03-0.902D-04 0.629D-02 0.168D-01 0.448D-01 0.133D+00
 Coeff-Com: -0.217D+00-0.828D+00 0.556D+00 0.129D+01
 Coeff:     -0.378D-03-0.902D-04 0.629D-02 0.168D-01 0.448D-01 0.133D+00
 Coeff:     -0.217D+00-0.828D+00 0.556D+00 0.129D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=5.52D-04 MaxDP=7.48D-02 DE=-1.12D-04 OVMax= 1.25D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.18D-04    CP:  1.18D+00  2.23D-02  1.07D+00  1.15D+00  1.50D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.92D+00
 E= -2747.60054352317     Delta-E=       -0.000037775019 Rises=F Damp=F
 DIIS: error= 3.64D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.60054352317     IErMin=11 ErrMin= 3.64D-05
 ErrMax= 3.64D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.43D-06 BMatP= 6.86D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.102D-03-0.573D-04-0.244D-02-0.204D-02 0.280D-02 0.746D-01
 Coeff-Com:  0.140D+00-0.151D+00-0.262D+00 0.522D-01 0.115D+01
 Coeff:     -0.102D-03-0.573D-04-0.244D-02-0.204D-02 0.280D-02 0.746D-01
 Coeff:      0.140D+00-0.151D+00-0.262D+00 0.522D-01 0.115D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.46D-04 MaxDP=2.18D-02 DE=-3.78D-05 OVMax= 2.73D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.14D-05    CP:  1.18D+00  2.25D-02  1.07D+00  1.17D+00  1.53D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.16D+00
                    CP:  1.47D+00
 E= -2747.60054653795     Delta-E=       -0.000003014778 Rises=F Damp=F
 DIIS: error= 1.48D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.60054653795     IErMin=12 ErrMin= 1.48D-05
 ErrMax= 1.48D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.04D-07 BMatP= 1.43D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.591D-04 0.112D-04-0.417D-02-0.215D-02-0.337D-02 0.117D-01
 Coeff-Com:  0.107D+00 0.731D-01-0.225D+00-0.220D+00 0.428D+00 0.835D+00
 Coeff:      0.591D-04 0.112D-04-0.417D-02-0.215D-02-0.337D-02 0.117D-01
 Coeff:      0.107D+00 0.731D-01-0.225D+00-0.220D+00 0.428D+00 0.835D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.86D-05 MaxDP=6.06D-03 DE=-3.01D-06 OVMax= 9.68D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  7.50D-06    CP:  1.18D+00  2.26D-02  1.07D+00  1.18D+00  1.55D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.24D+00
                    CP:  1.68D+00  1.50D+00
 E= -2747.60054708177     Delta-E=       -0.000000543820 Rises=F Damp=F
 DIIS: error= 1.17D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.60054708177     IErMin=13 ErrMin= 1.17D-05
 ErrMax= 1.17D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.81D-07 BMatP= 6.04D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.470D-04 0.117D-04-0.176D-02-0.293D-03 0.825D-03 0.369D-02
 Coeff-Com:  0.194D-01 0.515D-03-0.311D-01-0.317D-01-0.188D-01 0.312D+00
 Coeff-Com:  0.747D+00
 Coeff:      0.470D-04 0.117D-04-0.176D-02-0.293D-03 0.825D-03 0.369D-02
 Coeff:      0.194D-01 0.515D-03-0.311D-01-0.317D-01-0.188D-01 0.312D+00
 Coeff:      0.747D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.30D-05 MaxDP=1.71D-03 DE=-5.44D-07 OVMax= 1.74D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.03D-06    CP:  1.18D+00  2.27D-02  1.07D+00  1.18D+00  1.55D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.27D+00
                    CP:  1.74D+00  1.65D+00  1.47D+00
 E= -2747.60054722215     Delta-E=       -0.000000140384 Rises=F Damp=F
 DIIS: error= 1.05D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.60054722215     IErMin=14 ErrMin= 1.05D-05
 ErrMax= 1.05D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.33D-08 BMatP= 1.81D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.815D-06 0.514D-06 0.775D-03-0.120D-03 0.611D-03 0.961D-03
 Coeff-Com: -0.213D-01-0.327D-01 0.558D-01 0.682D-01-0.124D+00-0.195D+00
 Coeff-Com:  0.175D+00 0.107D+01
 Coeff:      0.815D-06 0.514D-06 0.775D-03-0.120D-03 0.611D-03 0.961D-03
 Coeff:     -0.213D-01-0.327D-01 0.558D-01 0.682D-01-0.124D+00-0.195D+00
 Coeff:      0.175D+00 0.107D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.10D-05 MaxDP=1.64D-03 DE=-1.40D-07 OVMax= 2.28D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.36D-06    CP:  1.18D+00  2.26D-02  1.07D+00  1.19D+00  1.55D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.28D+00
                    CP:  1.79D+00  1.77D+00  1.78D+00  1.81D+00
 E= -2747.60054736068     Delta-E=       -0.000000138532 Rises=F Damp=F
 DIIS: error= 8.62D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.60054736068     IErMin=15 ErrMin= 8.62D-06
 ErrMax= 8.62D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.84D-08 BMatP= 7.33D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.281D-04-0.588D-05 0.150D-02 0.965D-04-0.170D-02-0.689D-02
 Coeff-Com: -0.166D-01 0.139D-01 0.278D-01 0.114D-01-0.320D-01-0.261D+00
 Coeff-Com: -0.473D+00 0.311D+00 0.143D+01
 Coeff:     -0.281D-04-0.588D-05 0.150D-02 0.965D-04-0.170D-02-0.689D-02
 Coeff:     -0.166D-01 0.139D-01 0.278D-01 0.114D-01-0.320D-01-0.261D+00
 Coeff:     -0.473D+00 0.311D+00 0.143D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.36D-05 MaxDP=2.33D-03 DE=-1.39D-07 OVMax= 3.95D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.87D-06    CP:  1.18D+00  2.26D-02  1.08D+00  1.19D+00  1.55D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.30D+00
                    CP:  1.84D+00  1.92D+00  2.10D+00  2.64D+00  2.23D+00
 E= -2747.60054753295     Delta-E=       -0.000000172267 Rises=F Damp=F
 DIIS: error= 5.94D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.60054753295     IErMin=16 ErrMin= 5.94D-06
 ErrMax= 5.94D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.48D-08 BMatP= 4.84D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.296D-05-0.528D-07-0.633D-03 0.155D-03-0.672D-03-0.389D-02
 Coeff-Com:  0.178D-01 0.398D-01-0.519D-01-0.742D-01 0.108D+00 0.215D+00
 Coeff-Com: -0.685D-01-0.920D+00-0.203D+00 0.194D+01
 Coeff:     -0.296D-05-0.528D-07-0.633D-03 0.155D-03-0.672D-03-0.389D-02
 Coeff:      0.178D-01 0.398D-01-0.519D-01-0.742D-01 0.108D+00 0.215D+00
 Coeff:     -0.685D-01-0.920D+00-0.203D+00 0.194D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.16D-05 MaxDP=1.95D-03 DE=-1.72D-07 OVMax= 5.18D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.38D-06    CP:  1.18D+00  2.25D-02  1.08D+00  1.19D+00  1.56D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.31D+00
                    CP:  1.86D+00  1.95D+00  2.21D+00  3.00D+00  3.00D+00
                    CP:  2.54D+00
 E= -2747.60054766313     Delta-E=       -0.000000130183 Rises=F Damp=F
 DIIS: error= 2.65D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.60054766313     IErMin=17 ErrMin= 2.65D-06
 ErrMax= 2.65D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.27D-09 BMatP= 2.48D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.643D-05 0.673D-06-0.915D-03 0.672D-04 0.876D-03 0.197D-02
 Coeff-Com:  0.139D-01 0.795D-02-0.340D-01-0.332D-01 0.732D-01 0.210D+00
 Coeff-Com:  0.150D+00-0.571D+00-0.702D+00 0.920D+00 0.964D+00
 Coeff:      0.643D-05 0.673D-06-0.915D-03 0.672D-04 0.876D-03 0.197D-02
 Coeff:      0.139D-01 0.795D-02-0.340D-01-0.332D-01 0.732D-01 0.210D+00
 Coeff:      0.150D+00-0.571D+00-0.702D+00 0.920D+00 0.964D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.91D-06 MaxDP=1.24D-03 DE=-1.30D-07 OVMax= 2.66D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.11D-06    CP:  1.18D+00  2.25D-02  1.08D+00  1.19D+00  1.56D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.32D+00
                    CP:  1.85D+00  1.90D+00  2.16D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.86D+00
 E= -2747.60054769147     Delta-E=       -0.000000028334 Rises=F Damp=F
 DIIS: error= 9.03D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.60054769147     IErMin=18 ErrMin= 9.03D-07
 ErrMax= 9.03D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.26D-09 BMatP= 8.27D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.144D-05 0.549D-06 0.456D-04-0.224D-03 0.994D-04 0.168D-02
 Coeff-Com: -0.122D-02-0.912D-02 0.587D-02 0.131D-01-0.820D-02-0.205D-01
 Coeff-Com:  0.285D-01 0.151D+00-0.299D-01-0.404D+00 0.117D+00 0.116D+01
 Coeff:      0.144D-05 0.549D-06 0.456D-04-0.224D-03 0.994D-04 0.168D-02
 Coeff:     -0.122D-02-0.912D-02 0.587D-02 0.131D-01-0.820D-02-0.205D-01
 Coeff:      0.285D-01 0.151D+00-0.299D-01-0.404D+00 0.117D+00 0.116D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.61D-06 MaxDP=6.85D-04 DE=-2.83D-08 OVMax= 8.99D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  7.16D-07    CP:  1.18D+00  2.25D-02  1.08D+00  1.19D+00  1.56D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.32D+00
                    CP:  1.84D+00  1.86D+00  2.08D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.19D+00  1.63D+00
 E= -2747.60054769483     Delta-E=       -0.000000003361 Rises=F Damp=F
 DIIS: error= 4.45D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.60054769483     IErMin=19 ErrMin= 4.45D-07
 ErrMax= 4.45D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.13D-10 BMatP= 1.26D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.835D-07-0.335D-07 0.109D-03 0.789D-05-0.122D-03-0.450D-03
 Coeff-Com: -0.197D-02 0.550D-04 0.459D-02 0.297D-02-0.129D-01-0.271D-01
 Coeff-Com: -0.131D-01 0.851D-01 0.913D-01-0.157D+00-0.118D+00 0.104D+00
 Coeff-Com:  0.104D+01
 Coeff:     -0.835D-07-0.335D-07 0.109D-03 0.789D-05-0.122D-03-0.450D-03
 Coeff:     -0.197D-02 0.550D-04 0.459D-02 0.297D-02-0.129D-01-0.271D-01
 Coeff:     -0.131D-01 0.851D-01 0.913D-01-0.157D+00-0.118D+00 0.104D+00
 Coeff:      0.104D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.43D-07 MaxDP=9.69D-05 DE=-3.36D-09 OVMax= 1.94D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.97D-07    CP:  1.18D+00  2.25D-02  1.08D+00  1.19D+00  1.56D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.32D+00
                    CP:  1.84D+00  1.86D+00  2.08D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.22D+00  1.69D+00  1.37D+00
 E= -2747.60054769513     Delta-E=       -0.000000000303 Rises=F Damp=F
 DIIS: error= 3.73D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.60054769513     IErMin=20 ErrMin= 3.73D-07
 ErrMax= 3.73D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.65D-11 BMatP= 2.13D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.111D-06 0.641D-07-0.235D-04 0.416D-04 0.118D-04-0.170D-03
 Coeff-Com:  0.458D-03 0.105D-02-0.138D-02-0.200D-02 0.295D-02 0.768D-02
 Coeff-Com: -0.871D-03-0.375D-01-0.150D-01 0.938D-01 0.569D-02-0.213D+00
 Coeff-Com: -0.227D+00 0.139D+01
 Coeff:     -0.111D-06 0.641D-07-0.235D-04 0.416D-04 0.118D-04-0.170D-03
 Coeff:      0.458D-03 0.105D-02-0.138D-02-0.200D-02 0.295D-02 0.768D-02
 Coeff:     -0.871D-03-0.375D-01-0.150D-01 0.938D-01 0.569D-02-0.213D+00
 Coeff:     -0.227D+00 0.139D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.43D-07 MaxDP=2.86D-05 DE=-3.03D-10 OVMax= 1.12D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.60054769482     Delta-E=        0.000000000312 Rises=F Damp=F
 DIIS: error= 3.13D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.60054769513     IErMin=20 ErrMin= 3.13D-07
 ErrMax= 3.13D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.57D-11 BMatP= 8.65D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.159D-06-0.516D-04 0.237D-04 0.868D-04 0.171D-03 0.802D-03
 Coeff-Com: -0.788D-04-0.199D-02-0.126D-02 0.621D-02 0.126D-01 0.377D-02
 Coeff-Com: -0.472D-01-0.407D-01 0.975D-01 0.508D-01-0.122D+00-0.526D+00
 Coeff-Com:  0.528D+00 0.104D+01
 Coeff:     -0.159D-06-0.516D-04 0.237D-04 0.868D-04 0.171D-03 0.802D-03
 Coeff:     -0.788D-04-0.199D-02-0.126D-02 0.621D-02 0.126D-01 0.377D-02
 Coeff:     -0.472D-01-0.407D-01 0.975D-01 0.508D-01-0.122D+00-0.526D+00
 Coeff:      0.528D+00 0.104D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.58D-07 MaxDP=5.21D-05 DE= 3.12D-10 OVMax= 9.80D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.87D-07    CP:  1.00D+00
 E= -2747.60054769491     Delta-E=       -0.000000000086 Rises=F Damp=F
 DIIS: error= 2.53D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.60054769513     IErMin=20 ErrMin= 2.53D-07
 ErrMax= 2.53D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.96D-11 BMatP= 5.57D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.107D-04-0.359D-04-0.193D-04 0.113D-03-0.924D-04-0.456D-03
 Coeff-Com:  0.440D-03 0.741D-03-0.827D-03-0.339D-02-0.194D-03 0.179D-01
 Coeff-Com:  0.964D-02-0.500D-01-0.291D-02 0.112D+00 0.130D+00-0.792D+00
 Coeff-Com:  0.499D-01 0.153D+01
 Coeff:      0.107D-04-0.359D-04-0.193D-04 0.113D-03-0.924D-04-0.456D-03
 Coeff:      0.440D-03 0.741D-03-0.827D-03-0.339D-02-0.194D-03 0.179D-01
 Coeff:      0.964D-02-0.500D-01-0.291D-02 0.112D+00 0.130D+00-0.792D+00
 Coeff:      0.499D-01 0.153D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.51D-07 MaxDP=6.94D-05 DE=-8.64D-11 OVMax= 1.15D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  9.96D-08    CP:  1.00D+00  2.13D+00
 E= -2747.60054769511     Delta-E=       -0.000000000206 Rises=F Damp=F
 DIIS: error= 1.80D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.60054769513     IErMin=20 ErrMin= 1.80D-07
 ErrMax= 1.80D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.57D-11 BMatP= 2.96D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.175D-06-0.253D-04-0.123D-03-0.863D-04 0.650D-03 0.529D-04
 Coeff-Com: -0.659D-03-0.141D-02-0.132D-02 0.767D-03 0.107D-01 0.828D-02
 Coeff-Com: -0.281D-01-0.128D-01 0.467D-01 0.216D+00-0.265D+00-0.494D+00
 Coeff-Com:  0.624D-01 0.146D+01
 Coeff:      0.175D-06-0.253D-04-0.123D-03-0.863D-04 0.650D-03 0.529D-04
 Coeff:     -0.659D-03-0.141D-02-0.132D-02 0.767D-03 0.107D-01 0.828D-02
 Coeff:     -0.281D-01-0.128D-01 0.467D-01 0.216D+00-0.265D+00-0.494D+00
 Coeff:      0.624D-01 0.146D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.55D-07 MaxDP=3.20D-05 DE=-2.06D-10 OVMax= 1.01D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  6.23D-08    CP:  1.00D+00  2.97D+00  1.85D+00
 E= -2747.60054769505     Delta-E=        0.000000000063 Rises=F Damp=F
 DIIS: error= 1.12D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.60054769513     IErMin=20 ErrMin= 1.12D-07
 ErrMax= 1.12D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.57D-12 BMatP= 1.57D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.309D-04-0.846D-04 0.123D-03 0.407D-03-0.273D-03-0.544D-03
 Coeff-Com:  0.139D-03 0.837D-03-0.144D-02-0.720D-02 0.479D-03 0.238D-01
 Coeff-Com: -0.679D-02-0.686D-01-0.619D-02 0.498D+00-0.193D+00-0.112D+01
 Coeff-Com:  0.353D+00 0.153D+01
 Coeff:     -0.309D-04-0.846D-04 0.123D-03 0.407D-03-0.273D-03-0.544D-03
 Coeff:      0.139D-03 0.837D-03-0.144D-02-0.720D-02 0.479D-03 0.238D-01
 Coeff:     -0.679D-02-0.686D-01-0.619D-02 0.498D+00-0.193D+00-0.112D+01
 Coeff:      0.353D+00 0.153D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.35D-07 MaxDP=4.61D-05 DE= 6.28D-11 OVMax= 1.05D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.89D-07    CP:  1.00D+00  3.00D+00  3.00D+00  2.19D+00
 E= -2747.60054769515     Delta-E=       -0.000000000102 Rises=F Damp=F
 DIIS: error= 3.89D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.60054769515     IErMin=20 ErrMin= 3.89D-08
 ErrMax= 3.89D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.68D-12 BMatP= 7.57D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.276D-04 0.794D-04-0.158D-03-0.121D-03 0.125D-03 0.770D-03
 Coeff-Com:  0.721D-03-0.102D-02-0.588D-02-0.203D-02 0.157D-01 0.200D-02
 Coeff-Com: -0.332D-01-0.755D-01 0.197D+00 0.129D+00-0.216D+00-0.461D+00
 Coeff-Com:  0.238D+00 0.121D+01
 Coeff:      0.276D-04 0.794D-04-0.158D-03-0.121D-03 0.125D-03 0.770D-03
 Coeff:      0.721D-03-0.102D-02-0.588D-02-0.203D-02 0.157D-01 0.200D-02
 Coeff:     -0.332D-01-0.755D-01 0.197D+00 0.129D+00-0.216D+00-0.461D+00
 Coeff:      0.238D+00 0.121D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.32D-07 MaxDP=3.53D-05 DE=-1.02D-10 OVMax= 4.52D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  7.71D-08    CP:  1.00D+00  3.00D+00  3.00D+00  2.72D+00  1.65D+00
 E= -2747.60054769520     Delta-E=       -0.000000000048 Rises=F Damp=F
 DIIS: error= 1.00D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.60054769520     IErMin=20 ErrMin= 1.00D-08
 ErrMax= 1.00D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.17D-13 BMatP= 1.68D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.568D-05-0.187D-04 0.938D-05 0.222D-04 0.794D-04-0.780D-05
 Coeff-Com:  0.160D-03 0.305D-03 0.420D-04-0.237D-02 0.126D-02 0.818D-02
 Coeff-Com: -0.610D-02-0.754D-01 0.563D-01 0.199D+00-0.134D+00-0.285D+00
 Coeff-Com:  0.184D+00 0.105D+01
 Coeff:     -0.568D-05-0.187D-04 0.938D-05 0.222D-04 0.794D-04-0.780D-05
 Coeff:      0.160D-03 0.305D-03 0.420D-04-0.237D-02 0.126D-02 0.818D-02
 Coeff:     -0.610D-02-0.754D-01 0.563D-01 0.199D+00-0.134D+00-0.285D+00
 Coeff:      0.184D+00 0.105D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.79D-08 MaxDP=6.73D-06 DE=-4.82D-11 OVMax= 1.06D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  8.90D-09    CP:  1.00D+00  3.00D+00  3.00D+00  2.91D+00  1.79D+00
                    CP:  1.19D+00
 E= -2747.60054769510     Delta-E=        0.000000000104 Rises=F Damp=F
 DIIS: error= 6.47D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.60054769520     IErMin=20 ErrMin= 6.47D-09
 ErrMax= 6.47D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.54D-14 BMatP= 3.17D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.664D-05 0.738D-05-0.164D-04-0.877D-04-0.634D-04 0.373D-03
 Coeff-Com:  0.104D-02 0.430D-04-0.354D-02 0.532D-03 0.911D-02 0.923D-02
 Coeff-Com: -0.614D-01-0.701D-03 0.105D+00 0.425D-01-0.143D+00-0.183D+00
 Coeff-Com:  0.368D+00 0.855D+00
 Coeff:      0.664D-05 0.738D-05-0.164D-04-0.877D-04-0.634D-04 0.373D-03
 Coeff:      0.104D-02 0.430D-04-0.354D-02 0.532D-03 0.911D-02 0.923D-02
 Coeff:     -0.614D-01-0.701D-03 0.105D+00 0.425D-01-0.143D+00-0.183D+00
 Coeff:      0.368D+00 0.855D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.04D-08 MaxDP=1.28D-06 DE= 1.04D-10 OVMax= 2.55D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  2.35D-09    CP:  1.00D+00  3.00D+00  3.00D+00  2.98D+00  1.83D+00
                    CP:  1.26D+00  1.24D+00
 E= -2747.60054769519     Delta-E=       -0.000000000095 Rises=F Damp=F
 DIIS: error= 2.05D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.60054769520     IErMin=20 ErrMin= 2.05D-09
 ErrMax= 2.05D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.04D-14 BMatP= 7.54D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.522D-05 0.181D-05-0.398D-04-0.456D-04 0.735D-05 0.213D-03
 Coeff-Com:  0.456D-04-0.358D-03-0.101D-03 0.625D-03 0.312D-02-0.716D-03
 Coeff-Com: -0.984D-02-0.113D-01 0.322D-01 0.209D-01-0.726D-01-0.120D+00
 Coeff-Com:  0.164D+00 0.994D+00
 Coeff:      0.522D-05 0.181D-05-0.398D-04-0.456D-04 0.735D-05 0.213D-03
 Coeff:      0.456D-04-0.358D-03-0.101D-03 0.625D-03 0.312D-02-0.716D-03
 Coeff:     -0.984D-02-0.113D-01 0.322D-01 0.209D-01-0.726D-01-0.120D+00
 Coeff:      0.164D+00 0.994D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.96D-09 MaxDP=6.98D-07 DE=-9.55D-11 OVMax= 5.48D-08

 Error on total polarization charges =  0.01472
 SCF Done:  E(UBHandHLYP) =  -2747.60054770     A.U. after   28 cycles
            NFock= 28  Conv=0.50D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739204090922D+03 PE=-9.655015793981D+03 EE= 2.594175458889D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Mon Jul 26 22:24:15 2021, MaxMem=  4294967296 cpu:      3978.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.11574031D+03


 **** Warning!!: The largest beta MO coefficient is  0.11700798D+03

 Leave Link  801 at Mon Jul 26 22:24:16 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 22:24:18 2021, MaxMem=  4294967296 cpu:        32.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 22:24:18 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     260
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 22:28:46 2021, MaxMem=  4294967296 cpu:      4217.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.09D+02 2.68D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.02D+01 5.02D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.93D-01 1.78D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.90D-03 7.38D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.68D-05 7.35D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.82D-07 3.82D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.93D-09 3.97D-06.
     25 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.79D-11 3.67D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.76D-13 2.38D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.67D-15 2.81D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.20D-15 2.71D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 5.33D-15
 Solved reduced A of dimension   618 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.08 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 22:46:22 2021, MaxMem=  4294967296 cpu:     16859.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     260
 Leave Link  701 at Mon Jul 26 22:46:38 2021, MaxMem=  4294967296 cpu:       223.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 22:46:38 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 22:50:18 2021, MaxMem=  4294967296 cpu:      3499.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.36298843D+00-3.83636460D+00-7.18316994D-01
 Polarizability= 1.66147758D+02 1.01486189D+00 1.61716483D+02
                -8.92376297D+00 3.44467735D+00 1.37385602D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000062164   -0.000355066   -0.000202756
      2        6          -0.000228851    0.000151572    0.000178690
      3        6           0.000375459   -0.000042157   -0.000371415
      4        1           0.000117883    0.000021434    0.000023926
      5        1           0.000078202    0.000054293   -0.000074048
      6        1          -0.000022837   -0.000202172    0.000070779
      7        7           0.000045036    0.000681058   -0.000476662
      8        1          -0.000286963   -0.000265800   -0.000180957
      9        1           0.000045759   -0.000047337    0.000188705
     10        1           0.000201291    0.000223257    0.000282628
     11        8          -0.000086941   -0.000005075    0.000298334
     12        1           0.000023245   -0.000009237    0.000022617
     13        8          -0.000304585   -0.000062233   -0.000453645
     14        1           0.000186892   -0.000064950   -0.000045642
     15        6          -0.000342753    0.000052079   -0.000221173
     16        8          -0.002245573   -0.001092606    0.000619692
     17        1          -0.000235832   -0.000122558   -0.000094818
     18        1          -0.000145767   -0.000005887   -0.000032553
     19        1          -0.000041618    0.000002448    0.000062816
     20        6           0.000989229   -0.000105650   -0.000289058
     21        1           0.000203069   -0.000193677    0.000166043
     22        7           0.000087649    0.000794221    0.000322985
     23        6           0.000396907   -0.000160874   -0.000228290
     24        1          -0.000067432    0.000067406   -0.000084900
     25        8          -0.000077015   -0.000004683    0.000120499
     26        1          -0.000301933    0.000294372   -0.000261877
     27       29           0.002652950    0.000258873    0.000832253
     28       17          -0.001077635    0.000138948   -0.000172174
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002652950 RMS     0.000494152
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jul 26 22:50:18 2021, MaxMem=  4294967296 cpu:         2.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001411855 RMS     0.000329222
 Search for a local minimum.
 Step number  14 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .32922D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  1  1  1  1  1  0 -1  0  1  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.69779.
 Iteration  1 RMS(Cart)=  0.07650279 RMS(Int)=  0.00562423
 Iteration  2 RMS(Cart)=  0.00566086 RMS(Int)=  0.00023215
 Iteration  3 RMS(Cart)=  0.00002211 RMS(Int)=  0.00023175
 Iteration  4 RMS(Cart)=  0.00000002 RMS(Int)=  0.00023175
 ITry= 1 IFail=0 DXMaxC= 5.76D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86119  -0.00023  -0.00164   0.00000  -0.00164   2.85954
    R2        2.47605   0.00007  -0.00372   0.00000  -0.00372   2.47233
    R3        2.29159  -0.00009   0.00293   0.00000   0.00293   2.29452
    R4        2.87468   0.00064   0.00055   0.00000   0.00055   2.87523
    R5        2.78157   0.00028   0.00013   0.00000   0.00013   2.78170
    R6        2.05535   0.00042   0.00042   0.00000   0.00042   2.05577
    R7        2.04986  -0.00002  -0.00023   0.00000  -0.00023   2.04963
    R8        2.04697  -0.00003   0.00004   0.00000   0.00004   2.04701
    R9        2.05332  -0.00013  -0.00026   0.00000  -0.00026   2.05306
   R10        1.90965  -0.00018  -0.00022   0.00000  -0.00022   1.90944
   R11        1.91129   0.00031   0.00027   0.00000   0.00027   1.91156
   R12        3.82448   0.00040  -0.00857   0.00000  -0.00857   3.81591
   R13        1.81952   0.00002   0.00023   0.00000   0.00023   1.81975
   R14        2.05285  -0.00009   0.00005   0.00000   0.00005   2.05289
   R15        2.04928  -0.00001   0.00001   0.00000   0.00001   2.04929
   R16        2.04735   0.00002  -0.00020   0.00000  -0.00020   2.04714
   R17        2.87214   0.00022   0.00118   0.00000   0.00120   2.87334
   R18        4.04902   0.00003   0.00145   0.00000   0.00143   4.05045
   R19        2.31227  -0.00099  -0.00343   0.00000  -0.00357   2.30870
   R20        3.87590   0.00141   0.06494   0.00000   0.06513   3.94103
   R21        1.91219   0.00008  -0.00005   0.00000  -0.00005   1.91213
   R22        2.85382  -0.00013   0.00138   0.00000   0.00107   2.85489
   R23        2.45282   0.00004   0.00377   0.00000   0.00377   2.45659
   R24        1.90783   0.00014   0.00046   0.00000   0.00046   1.90828
   R25        2.78062   0.00023   0.00089   0.00000   0.00072   2.78134
   R26        3.81979   0.00015  -0.00508   0.00000  -0.00485   3.81494
   R27        2.05855  -0.00043  -0.00038   0.00000  -0.00037   2.05818
   R28        1.82157   0.00001  -0.00043   0.00000  -0.00043   1.82114
   R29        4.31440  -0.00027   0.00145   0.00000   0.00145   4.31585
    A1        1.98077   0.00086   0.00447   0.00000   0.00447   1.98524
    A2        2.15421  -0.00093  -0.00448   0.00000  -0.00448   2.14973
    A3        2.14742   0.00006   0.00001   0.00000   0.00001   2.14743
    A4        1.97995   0.00055   0.00124   0.00000   0.00124   1.98119
    A5        1.89463  -0.00055  -0.00484   0.00000  -0.00484   1.88978
    A6        1.82770  -0.00015   0.00013   0.00000   0.00013   1.82783
    A7        1.97263   0.00018   0.00310   0.00000   0.00310   1.97573
    A8        1.90661  -0.00011   0.00001   0.00000   0.00001   1.90662
    A9        1.87394   0.00004   0.00010   0.00000   0.00010   1.87404
   A10        1.90705   0.00016   0.00009   0.00000   0.00009   1.90714
   A11        1.92967   0.00013  -0.00066   0.00000  -0.00066   1.92901
   A12        1.93827  -0.00005   0.00058   0.00000   0.00058   1.93884
   A13        1.89433  -0.00012  -0.00002   0.00000  -0.00002   1.89432
   A14        1.89710  -0.00003   0.00012   0.00000   0.00012   1.89722
   A15        1.89661  -0.00010  -0.00011   0.00000  -0.00011   1.89650
   A16        1.90775  -0.00050   0.00238   0.00000   0.00239   1.91014
   A17        1.92320   0.00052   0.00270   0.00000   0.00270   1.92590
   A18        1.99427  -0.00010  -0.00625   0.00000  -0.00625   1.98803
   A19        1.84964   0.00008  -0.00149   0.00000  -0.00149   1.84815
   A20        1.93833   0.00036  -0.00144   0.00000  -0.00144   1.93689
   A21        1.84441  -0.00033   0.00450   0.00000   0.00449   1.84890
   A22        1.92271   0.00002   0.00267   0.00000   0.00267   1.92538
   A23        1.89879   0.00003  -0.00099   0.00000  -0.00099   1.89780
   A24        1.89677   0.00003   0.00035   0.00000   0.00035   1.89712
   A25        1.93993  -0.00010  -0.00174   0.00000  -0.00175   1.93818
   A26        2.44031  -0.00024  -0.00212   0.00000  -0.00211   2.43820
   A27        1.89455  -0.00008   0.00016   0.00000   0.00016   1.89471
   A28        1.90461   0.00010   0.00059   0.00000   0.00060   1.90521
   A29        1.63819   0.00020   0.00089   0.00000   0.00089   1.63908
   A30        1.92842   0.00001   0.00162   0.00000   0.00162   1.93005
   A31        1.64196   0.00006   0.00218   0.00000   0.00218   1.64414
   A32        1.98626  -0.00001  -0.00993   0.00000  -0.00951   1.97675
   A33        2.12719   0.00007   0.00466   0.00000   0.00452   2.13171
   A34        2.14166   0.00015   0.00111   0.00000   0.00118   2.14284
   A35        2.01347  -0.00020  -0.00573   0.00000  -0.00566   2.00781
   A36        1.84471   0.00012  -0.00049   0.00000  -0.00044   1.84427
   A37        1.92565  -0.00020  -0.00072   0.00000  -0.00087   1.92477
   A38        1.87561   0.00012  -0.00774   0.00000  -0.00786   1.86776
   A39        1.92917   0.00010  -0.00410   0.00000  -0.00417   1.92500
   A40        1.93179   0.00007   0.00116   0.00000   0.00103   1.93282
   A41        1.95314  -0.00019   0.01107   0.00000   0.01147   1.96461
   A42        1.99104  -0.00049  -0.00216   0.00000  -0.00210   1.98894
   A43        1.98794   0.00011  -0.00601   0.00000  -0.00594   1.98201
   A44        1.86473   0.00030   0.00534   0.00000   0.00521   1.86994
   A45        1.82449   0.00009   0.00173   0.00000   0.00176   1.82625
   A46        1.87795  -0.00012   0.00141   0.00000   0.00142   1.87938
   A47        1.93680   0.00002  -0.00237   0.00000  -0.00237   1.93443
   A48        1.55897   0.00034   0.02064   0.00000   0.02119   1.58016
   A49        1.65194  -0.00011   0.00583   0.00000   0.00660   1.65854
   A50        1.40342  -0.00022  -0.00578   0.00000  -0.00621   1.39721
   A51        2.83459  -0.00058  -0.18981   0.00000  -0.18984   2.64475
   A52        1.68366  -0.00029  -0.00428   0.00000  -0.00627   1.67740
   A53        2.96239   0.00012   0.01486   0.00000   0.01498   2.97737
   A54        3.06418   0.00102  -0.02821   0.00000  -0.02816   3.03602
    D1       -0.71308   0.00011  -0.01233   0.00000  -0.01233  -0.72540
    D2       -2.92140  -0.00009  -0.01350   0.00000  -0.01350  -2.93490
    D3        1.36442   0.00018  -0.01156   0.00000  -0.01155   1.35286
    D4        2.46985   0.00022  -0.01247   0.00000  -0.01247   2.45738
    D5        0.26153   0.00001  -0.01365   0.00000  -0.01365   0.24787
    D6       -1.73584   0.00028  -0.01170   0.00000  -0.01170  -1.74755
    D7       -3.08542   0.00003   0.00031   0.00000   0.00031  -3.08511
    D8        0.01502  -0.00010   0.00034   0.00000   0.00034   0.01536
    D9        3.10999   0.00012   0.00733   0.00000   0.00733   3.11732
   D10        1.02618   0.00008   0.00770   0.00000   0.00770   1.03387
   D11       -1.08064   0.00016   0.00789   0.00000   0.00789  -1.07275
   D12       -1.00666  -0.00004   0.00427   0.00000   0.00427  -1.00239
   D13       -3.09048  -0.00007   0.00464   0.00000   0.00464  -3.08583
   D14        1.08589   0.00000   0.00484   0.00000   0.00484   1.09073
   D15        1.07837   0.00005   0.00640   0.00000   0.00640   1.08478
   D16       -1.00544   0.00001   0.00677   0.00000   0.00677  -0.99867
   D17       -3.11226   0.00009   0.00697   0.00000   0.00697  -3.10529
   D18       -2.67226   0.00052   0.01893   0.00000   0.01893  -2.65333
   D19        1.58501   0.00042   0.01779   0.00000   0.01779   1.60280
   D20       -0.48823   0.00054   0.01427   0.00000   0.01427  -0.47395
   D21        1.39837   0.00010   0.01881   0.00000   0.01881   1.41718
   D22       -0.62754  -0.00001   0.01767   0.00000   0.01767  -0.60987
   D23       -2.70078   0.00012   0.01415   0.00000   0.01415  -2.68662
   D24       -0.70538   0.00011   0.01682   0.00000   0.01682  -0.68856
   D25       -2.73130   0.00000   0.01568   0.00000   0.01568  -2.71562
   D26        1.47865   0.00012   0.01216   0.00000   0.01216   1.49081
   D27       -1.20485   0.00056   0.00870   0.00000   0.00878  -1.19607
   D28        2.23620   0.00110   0.19724   0.00000   0.19716   2.43336
   D29        0.96293   0.00011   0.00595   0.00000   0.00603   0.96896
   D30       -1.87920   0.00065   0.19449   0.00000   0.19441  -1.68479
   D31        2.96100   0.00020   0.00597   0.00000   0.00605   2.96706
   D32        0.11887   0.00074   0.19451   0.00000   0.19443   0.31330
   D33       -1.09025   0.00000  -0.00040   0.00000  -0.00036  -1.09060
   D34        1.05709   0.00010   0.00023   0.00000   0.00018   1.05727
   D35        3.09883  -0.00004   0.00152   0.00000   0.00157   3.10040
   D36       -1.03702   0.00006   0.00216   0.00000   0.00211  -1.03491
   D37        1.01703  -0.00002  -0.00003   0.00000   0.00001   1.01705
   D38       -3.11882   0.00009   0.00060   0.00000   0.00055  -3.11826
   D39        0.01464   0.00048  -0.00757   0.00000  -0.00782   0.00682
   D40       -3.08038   0.00012  -0.00841   0.00000  -0.00857  -3.08895
   D41        2.85827   0.00064  -0.01686   0.00000  -0.01654   2.84174
   D42       -0.20590  -0.00038   0.01135   0.00000   0.01162  -0.19428
   D43       -1.62111   0.00092  -0.04571   0.00000  -0.04705  -1.66815
   D44        2.48097  -0.00025  -0.00869   0.00000  -0.00865   2.47231
   D45        0.26802  -0.00028  -0.00349   0.00000  -0.00348   0.26454
   D46       -1.71957  -0.00032  -0.00812   0.00000  -0.00807  -1.72764
   D47       -0.70399   0.00009  -0.00777   0.00000  -0.00781  -0.71180
   D48       -2.91694   0.00005  -0.00257   0.00000  -0.00263  -2.91957
   D49        1.37866   0.00002  -0.00719   0.00000  -0.00722   1.37144
   D50        0.01845   0.00008  -0.00223   0.00000  -0.00227   0.01617
   D51       -3.07938  -0.00025  -0.00326   0.00000  -0.00322  -3.08259
   D52       -0.53890   0.00016   0.00798   0.00000   0.00800  -0.53090
   D53        1.67588  -0.00016   0.00505   0.00000   0.00510   1.68098
   D54       -2.65629   0.00003   0.01018   0.00000   0.01019  -2.64610
   D55        1.49511   0.00024   0.00449   0.00000   0.00445   1.49955
   D56       -2.57330  -0.00008   0.00157   0.00000   0.00154  -2.57176
   D57       -0.62229   0.00011   0.00669   0.00000   0.00664  -0.61565
   D58       -2.62635   0.00027   0.01099   0.00000   0.01100  -2.61535
   D59       -0.41157  -0.00005   0.00806   0.00000   0.00809  -0.40348
   D60        1.53944   0.00014   0.01319   0.00000   0.01319   1.55263
   D61       -1.76864   0.00037  -0.01241   0.00000  -0.01260  -1.78124
   D62        1.06778  -0.00013  -0.20486   0.00000  -0.20480   0.86298
   D63        2.50822   0.00013  -0.00810   0.00000  -0.00821   2.50002
   D64       -0.93855  -0.00037  -0.20054   0.00000  -0.20041  -1.13895
   D65        0.34797   0.00009  -0.01172   0.00000  -0.01191   0.33606
   D66       -3.09880  -0.00041  -0.20417   0.00000  -0.20411   2.98027
         Item               Value     Threshold  Converged?
 Maximum Force            0.001412     0.000450     NO 
 RMS     Force            0.000329     0.000300     NO 
 Maximum Displacement     0.576055     0.001800     NO 
 RMS     Displacement     0.077069     0.001200     NO 
 Predicted change in Energy=-2.322640D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 22:50:24 2021, MaxMem=  4294967296 cpu:        89.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.070740   -1.362130    0.536547
      2          6           0        2.270416   -1.109437   -0.941987
      3          6           0        3.727238   -1.169453   -1.376776
      4          1           0        3.788521   -1.003934   -2.446938
      5          1           0        4.150375   -2.141382   -1.153852
      6          1           0        4.317342   -0.409407   -0.872354
      7          7           0        1.614635    0.162858   -1.285558
      8          1           0        1.715866   -1.904470   -1.435794
      9          1           0        1.326373    0.141957   -2.253772
     10          1           0        2.270821    0.928826   -1.208403
     11          8           0        2.810674   -2.331683    1.009954
     12          1           0        2.608493   -2.483438    1.939150
     13          8           0        1.266338   -0.752959    1.211939
     14          1           0       -4.250901    0.289236    0.601462
     15          6           0       -3.808008   -0.332114    1.374710
     16          8           0       -1.048702   -0.945811   -0.857529
     17          1           0       -2.127414    1.486362    0.794055
     18          1           0       -3.948716    0.152875    2.334393
     19          1           0       -4.322530   -1.285284    1.391360
     20          6           0       -2.002650   -1.253235   -0.158918
     21          1           0       -1.283146    0.972666    2.066393
     22          7           0       -1.551574    0.723170    1.125416
     23          6           0       -2.320702   -0.531694    1.129710
     24          1           0       -2.499535   -2.698555   -1.242416
     25          8           0       -2.787445   -2.251037   -0.438946
     26          1           0       -1.909108   -1.169262    1.910942
     27         29           0        0.065377    0.636550   -0.080170
     28         17           0        0.581262    2.857834    0.045231
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.513205   0.000000
     3  C    2.538093   1.521504   0.000000
     4  H    3.461252   2.140246   1.084619   0.000000
     5  H    2.790980   2.155005   1.083230   1.759772   0.000000
     6  H    2.817784   2.164439   1.086431   1.764207   1.762628
     7  N    2.419440   1.472014   2.499293   2.726901   3.428827
     8  H    2.076102   1.087865   2.142277   2.475738   2.462205
     9  H    3.256109   2.044012   2.872816   2.722601   3.794529
    10  H    2.886757   2.055600   2.559741   2.751898   3.600261
    11  O    1.308300   2.365552   2.808443   3.830040   2.552072
    12  H    1.874514   3.209848   3.738116   4.776941   3.472905
    13  O    1.214210   2.403049   3.595962   4.451043   3.980246
    14  H    6.534093   6.845881   8.348167   8.694673   8.920228
    15  C    6.026867   6.551225   8.065467   8.530158   8.544176
    16  O    3.442048   3.324222   4.809287   5.091987   5.342996
    17  H    5.079835   5.393786   6.785486   7.190543   7.507697
    18  H    6.462301   7.141827   8.627954   9.168652   9.111901
    19  H    6.450621   6.995882   8.513211   8.977798   8.888258
    20  C    4.133768   4.346604   5.858482   6.231762   6.295905
    21  H    4.363514   5.100324   6.445777   7.070991   7.042047
    22  N    4.220948   4.715953   6.140753   6.652911   6.775910
    23  C    4.508462   5.069919   6.577750   7.094930   7.048446
    24  H    5.083125   5.036664   6.413183   6.622860   6.673799
    25  O    5.034253   5.209439   6.670116   6.987892   6.975419
    26  H    4.214896   5.060751   6.525143   7.175056   6.859688
    27  Cu   2.897679   2.941665   4.283931   4.706866   5.055385
    28  Cl   4.502003   4.423469   5.304556   5.604522   6.258477
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.793359   0.000000
     8  H    3.052926   2.075251   0.000000
     9  H    3.340391   1.010431   2.238004   0.000000
    10  H    2.468207   1.011553   2.896075   1.613673   0.000000
    11  O    3.083550   3.594805   2.713447   4.355910   3.980385
    12  H    3.889258   4.288284   3.538676   5.110492   4.654531
    13  O    3.710921   2.682821   2.922079   3.579893   3.113751
    14  H    8.722100   6.162899   6.675707   6.267379   6.798348
    15  C    8.430693   6.060287   6.394093   6.304958   6.724181
    16  O    5.392808   2.916457   2.982659   2.962046   3.828395
    17  H    6.921398   4.481002   5.589345   4.798471   4.864685
    18  H    8.884093   6.637395   7.108760   6.991276   7.199732
    19  H    8.974350   6.671801   6.696150   6.872708   7.425182
    20  C    6.415866   4.044674   3.985208   4.173412   4.911758
    21  H    6.473935   4.504276   5.434823   5.115026   4.832897
    22  N    6.302222   4.018909   4.913294   4.476528   4.483270
    23  C    6.934468   4.669347   4.975963   5.020250   5.355556
    24  H    7.200483   5.011580   4.293899   4.871234   5.992941
    25  O    7.352377   5.091360   4.625324   5.093477   6.024089
    26  H    6.862419   4.940538   4.988147   5.434379   5.621752
    27  Cu   4.449808   2.019293   3.319430   2.561109   2.494458
    28  Cl   5.047289   3.178326   5.114715   3.635464   2.854344
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.962970   0.000000
    13  O    2.217688   2.307546   0.000000
    14  H    7.543335   7.518537   5.647900   0.000000
    15  C    6.923747   6.791043   5.094369   1.086343   0.000000
    16  O    4.505876   4.853945   3.111158   3.729353   3.601845
    17  H    6.245702   6.284853   4.087389   2.445281   2.543308
    18  H    7.322329   7.078371   5.410843   1.764358   1.084437
    19  H    7.219627   7.055120   5.617029   1.763004   1.083302
    20  C    5.069259   5.213245   3.579917   2.830553   2.541613
    21  H    5.366017   5.206313   3.194956   3.379447   2.925030
    22  N    5.326787   5.315134   3.182306   2.783737   2.503451
    23  C    5.439239   5.362971   3.594799   2.163016   1.520505
    24  H    5.779799   6.021676   4.898061   3.923527   3.763176
    25  O    5.783144   5.901313   4.626318   3.110810   2.830753
    26  H    4.943616   4.704952   3.278014   3.053841   2.143404
    27  Cu   4.187533   4.503267   2.245571   4.383549   4.249482
    28  Cl   5.729926   6.018785   3.855952   5.500626   5.586500
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.131584   0.000000
    18  H    4.450343   2.732759   0.000000
    19  H    3.986313   3.585712   1.759928   0.000000
    20  C    1.221713   2.903294   3.461346   2.790382   0.000000
    21  H    3.504973   1.611061   2.801632   3.846019   3.228673
    22  N    2.640161   1.011857   2.744658   3.432610   2.399825
    23  C    2.395536   2.054891   2.137832   2.154918   1.510742
    24  H    2.307632   4.668963   4.798368   3.501061   1.873449
    25  O    2.214058   3.990499   3.849513   2.576662   1.299972
    26  H    2.907689   2.889193   2.467257   2.471443   2.073673
    27  Cu   2.085504   2.508940   4.709246   5.011245   2.802539
    28  Cl   4.235502   3.127075   5.751327   6.559319   4.859956
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.009821   0.000000
    23  C    2.053533   1.471822   0.000000
    24  H    5.089762   4.267723   3.217802   0.000000
    25  O    4.351080   3.580574   2.373746   0.963706   0.000000
    26  H    2.236929   2.079947   1.089140   3.554012   2.731974
    27  Cu   2.557190   2.018780   2.919243   4.364919   4.074981
    28  Cl   3.333912   3.205087   4.591992   6.482500   6.138662
                   26         27         28
    26  H    0.000000
    27  Cu   3.335278   0.000000
    28  Cl   5.089236   2.283849   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.28D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.912669   -1.093951    0.867323
      2          6           0        2.384192   -0.824885   -0.545142
      3          6           0        3.899041   -0.793674   -0.683832
      4          1           0        4.159940   -0.621401   -1.722414
      5          1           0        4.328410   -1.738363   -0.373038
      6          1           0        4.330586   -0.000264   -0.080008
      7          7           0        1.732652    0.405631   -1.022793
      8          1           0        1.987477   -1.651057   -1.131235
      9          1           0        1.642806    0.369986   -2.028590
     10          1           0        2.312752    1.210339   -0.824879
     11          8           0        2.602472   -2.017515    1.486070
     12          1           0        2.230668   -2.184299    2.358570
     13          8           0        0.955233   -0.537589    1.365403
     14          1           0       -4.386386    0.164507   -0.329572
     15          6           0       -4.067602   -0.430746    0.521423
     16          8           0       -0.890080   -0.866367   -1.117745
     17          1           0       -2.419661    1.489617    0.266646
     18          1           0       -4.424122    0.041695    1.430101
     19          1           0       -4.516164   -1.413857    0.445092
     20          6           0       -1.942489   -1.234140   -0.617985
     21          1           0       -1.813136    1.025011    1.685020
     22          7           0       -1.874998    0.762344    0.711923
     23          6           0       -2.551837   -0.537538    0.576076
     24          1           0       -2.126814   -2.703992   -1.764882
     25          8           0       -2.594275   -2.277541   -1.038006
     26          1           0       -2.264262   -1.150932    1.428880
     27         29           0       -0.049845    0.779242   -0.150633
     28         17           0        0.294659    3.027698    0.053635
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6362084      0.3928999      0.2938989
 Leave Link  202 at Mon Jul 26 22:50:24 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1572.6418133265 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2193
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.59D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     142
 GePol: Fraction of low-weight points (<1% of avg)   =       6.48%
 GePol: Cavity surface area                          =    295.678 Ang**2
 GePol: Cavity volume                                =    305.306 Ang**3
 Leave Link  301 at Mon Jul 26 22:50:24 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.95D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.68D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 22:50:27 2021, MaxMem=  4294967296 cpu:        35.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 22:50:27 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30269.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999923    0.010919   -0.001024    0.005842 Ang=   1.42 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999586   -0.025870    0.003103   -0.012198 Ang=  -3.30 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 3.02D-01
 Max alpha theta=  3.403 degrees.
 Max  beta theta=  8.802 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 Leave Link  401 at Mon Jul 26 22:50:32 2021, MaxMem=  4294967296 cpu:        71.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14427747.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for   2181.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.71D-15 for   2181   2116.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.88D-15 for   2181.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.32D-10 for   2193   1548.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.11D-15 for    679.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.47D-15 for   1221    903.
 Iteration    2 A^-1*A deviation from unit magnitude is 9.99D-16 for   1998.
 Iteration    2 A^-1*A deviation from orthogonality  is 6.78D-16 for   2173    646.
 E= -2747.60084464132    
 DIIS: error= 2.43D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.60084464132     IErMin= 1 ErrMin= 2.43D-03
 ErrMax= 2.43D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-02 BMatP= 1.01D-02
 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.43D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=    98.802 Goal=   None    Shift=    0.000
 Gap=   227.570 Goal=   None    Shift=    0.000
 GapD=   98.802 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=3.17D-03 MaxDP=3.69D-01              OVMax= 2.20D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.04D-03    CP:  1.03D+00
 E= -2747.60095844334     Delta-E=       -0.000113802018 Rises=F Damp=F
 DIIS: error= 4.62D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.60095844334     IErMin= 2 ErrMin= 4.62D-05
 ErrMax= 4.62D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-06 BMatP= 1.01D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.199D-03 0.100D+01
 Coeff:     -0.199D-03 0.100D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.54D-04 MaxDP=2.83D-02 DE=-1.14D-04 OVMax= 8.14D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.11D-04    CP:  1.03D+00  1.02D+00
 E= -2747.60095949155     Delta-E=       -0.000001048205 Rises=F Damp=F
 DIIS: error= 3.76D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.60095949155     IErMin= 3 ErrMin= 3.76D-05
 ErrMax= 3.76D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 8.90D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.869D-03 0.525D+00 0.476D+00
 Coeff:     -0.869D-03 0.525D+00 0.476D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.10D-04 MaxDP=1.88D-02 DE=-1.05D-06 OVMax= 2.78D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.08D-05    CP:  1.03D+00  1.04D+00  5.93D-01
 E= -2747.60096132751     Delta-E=       -0.000001835961 Rises=F Damp=F
 DIIS: error= 1.44D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.60096132751     IErMin= 4 ErrMin= 1.44D-05
 ErrMax= 1.44D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-07 BMatP= 8.90D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.366D-03 0.140D+00 0.190D+00 0.670D+00
 Coeff:     -0.366D-03 0.140D+00 0.190D+00 0.670D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.02D-05 MaxDP=3.68D-03 DE=-1.84D-06 OVMax= 1.44D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.10D-05    CP:  1.03D+00  1.05D+00  6.19D-01  9.25D-01
 E= -2747.60096147879     Delta-E=       -0.000000151286 Rises=F Damp=F
 DIIS: error= 1.11D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.60096147879     IErMin= 5 ErrMin= 1.11D-05
 ErrMax= 1.11D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-07 BMatP= 5.08D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.152D-04-0.448D-01-0.111D-01 0.327D+00 0.729D+00
 Coeff:      0.152D-04-0.448D-01-0.111D-01 0.327D+00 0.729D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.44D-05 MaxDP=1.95D-03 DE=-1.51D-07 OVMax= 1.42D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.41D-06    CP:  1.03D+00  1.05D+00  5.83D-01  1.15D+00  1.13D+00
 E= -2747.60096159314     Delta-E=       -0.000000114348 Rises=F Damp=F
 DIIS: error= 9.34D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.60096159314     IErMin= 6 ErrMin= 9.34D-06
 ErrMax= 9.34D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-08 BMatP= 1.75D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.570D-04-0.343D-01-0.329D-01 0.999D-02 0.242D+00 0.815D+00
 Coeff:      0.570D-04-0.343D-01-0.329D-01 0.999D-02 0.242D+00 0.815D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.25D-06 MaxDP=3.33D-04 DE=-1.14D-07 OVMax= 1.41D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.08D-06    CP:  1.03D+00  1.05D+00  5.97D-01  1.18D+00  1.29D+00
                    CP:  1.70D+00
 E= -2747.60096168205     Delta-E=       -0.000000088910 Rises=F Damp=F
 DIIS: error= 9.04D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.60096168205     IErMin= 7 ErrMin= 9.04D-06
 ErrMax= 9.04D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-08 BMatP= 6.07D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.129D-04 0.356D-01 0.701D-02-0.241D+00-0.635D+00 0.689D-01
 Coeff-Com:  0.176D+01
 Coeff:     -0.129D-04 0.356D-01 0.701D-02-0.241D+00-0.635D+00 0.689D-01
 Coeff:      0.176D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.76D-05 MaxDP=2.41D-03 DE=-8.89D-08 OVMax= 3.57D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.15D-06    CP:  1.03D+00  1.06D+00  5.69D-01  1.30D+00  1.71D+00
                    CP:  3.00D+00  2.83D+00
 E= -2747.60096185852     Delta-E=       -0.000000176465 Rises=F Damp=F
 DIIS: error= 6.70D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.60096185852     IErMin= 8 ErrMin= 6.70D-06
 ErrMax= 6.70D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-08 BMatP= 4.57D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.661D-04 0.616D-01 0.399D-01-0.181D+00-0.688D+00-0.758D+00
 Coeff-Com:  0.129D+01 0.124D+01
 Coeff:     -0.661D-04 0.616D-01 0.399D-01-0.181D+00-0.688D+00-0.758D+00
 Coeff:      0.129D+01 0.124D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.62D-05 MaxDP=3.40D-03 DE=-1.76D-07 OVMax= 4.71D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.60D-06    CP:  1.03D+00  1.06D+00  5.45D-01  1.38D+00  2.38D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2747.60096200928     Delta-E=       -0.000000150766 Rises=F Damp=F
 DIIS: error= 3.96D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.60096200928     IErMin= 9 ErrMin= 3.96D-06
 ErrMax= 3.96D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-08 BMatP= 2.96D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.123D-04-0.540D-02 0.139D-01 0.977D-01 0.272D+00-0.450D+00
 Coeff-Com: -0.670D+00 0.382D+00 0.136D+01
 Coeff:     -0.123D-04-0.540D-02 0.139D-01 0.977D-01 0.272D+00-0.450D+00
 Coeff:     -0.670D+00 0.382D+00 0.136D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.21D-05 MaxDP=2.61D-03 DE=-1.51D-07 OVMax= 4.03D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.60D-06    CP:  1.03D+00  1.07D+00  5.39D-01  1.39D+00  2.96D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.22D+00
 E= -2747.60096206867     Delta-E=       -0.000000059385 Rises=F Damp=F
 DIIS: error= 1.31D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.60096206867     IErMin=10 ErrMin= 1.31D-06
 ErrMax= 1.31D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-09 BMatP= 1.12D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.169D-04-0.207D-01-0.527D-02 0.695D-01 0.317D+00 0.254D-01
 Coeff-Com: -0.486D+00-0.310D+00 0.386D+00 0.102D+01
 Coeff:      0.169D-04-0.207D-01-0.527D-02 0.695D-01 0.317D+00 0.254D-01
 Coeff:     -0.486D+00-0.310D+00 0.386D+00 0.102D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.07D-06 MaxDP=6.86D-04 DE=-5.94D-08 OVMax= 1.38D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.00D-06    CP:  1.03D+00  1.07D+00  5.46D-01  1.38D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.70D+00  1.39D+00
 E= -2747.60096207494     Delta-E=       -0.000000006275 Rises=F Damp=F
 DIIS: error= 3.95D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.60096207494     IErMin=11 ErrMin= 3.95D-07
 ErrMax= 3.95D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-10 BMatP= 2.80D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.104D-05 0.210D-02-0.333D-03-0.236D-01-0.495D-01 0.251D-01
 Coeff-Com:  0.172D+00-0.509D-01-0.217D+00-0.833D-01 0.122D+01
 Coeff:      0.104D-05 0.210D-02-0.333D-03-0.236D-01-0.495D-01 0.251D-01
 Coeff:      0.172D+00-0.509D-01-0.217D+00-0.833D-01 0.122D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.79D-06 MaxDP=2.11D-04 DE=-6.27D-09 OVMax= 2.74D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.54D-07    CP:  1.03D+00  1.07D+00  5.47D-01  1.37D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.81D+00  1.51D+00
                    CP:  1.50D+00
 E= -2747.60096207533     Delta-E=       -0.000000000390 Rises=F Damp=F
 DIIS: error= 1.93D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.60096207533     IErMin=12 ErrMin= 1.93D-07
 ErrMax= 1.93D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-11 BMatP= 2.88D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.173D-05 0.298D-02 0.764D-03-0.142D-01-0.475D-01-0.257D-02
 Coeff-Com:  0.106D+00 0.191D-01-0.959D-01-0.141D+00 0.306D+00 0.867D+00
 Coeff:     -0.173D-05 0.298D-02 0.764D-03-0.142D-01-0.475D-01-0.257D-02
 Coeff:      0.106D+00 0.191D-01-0.959D-01-0.141D+00 0.306D+00 0.867D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.98D-07 MaxDP=7.56D-05 DE=-3.90D-10 OVMax= 4.87D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  7.31D-08    CP:  1.03D+00  1.07D+00  5.48D-01  1.37D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.84D+00  1.52D+00
                    CP:  1.60D+00  1.39D+00
 E= -2747.60096207542     Delta-E=       -0.000000000086 Rises=F Damp=F
 DIIS: error= 1.70D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.60096207542     IErMin=13 ErrMin= 1.70D-07
 ErrMax= 1.70D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-11 BMatP= 4.58D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.679D-06 0.542D-03 0.268D-03-0.431D-03-0.658D-02-0.560D-02
 Coeff-Com:  0.503D-02 0.142D-01 0.608D-02-0.308D-01-0.105D+00 0.273D+00
 Coeff-Com:  0.850D+00
 Coeff:     -0.679D-06 0.542D-03 0.268D-03-0.431D-03-0.658D-02-0.560D-02
 Coeff:      0.503D-02 0.142D-01 0.608D-02-0.308D-01-0.105D+00 0.273D+00
 Coeff:      0.850D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.06D-07 MaxDP=1.91D-05 DE=-8.64D-11 OVMax= 3.03D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.08D-08    CP:  1.03D+00  1.07D+00  5.49D-01  1.37D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.84D+00  1.52D+00
                    CP:  1.62D+00  1.51D+00  1.42D+00
 E= -2747.60096207540     Delta-E=        0.000000000014 Rises=F Damp=F
 DIIS: error= 1.51D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=13 EnMin= -2747.60096207542     IErMin=14 ErrMin= 1.51D-07
 ErrMax= 1.51D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-11 BMatP= 2.07D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.657D-06-0.127D-02-0.312D-03 0.680D-02 0.209D-01 0.581D-03
 Coeff-Com: -0.498D-01-0.563D-02 0.469D-01 0.596D-01-0.167D+00-0.346D+00
 Coeff-Com:  0.200D+00 0.124D+01
 Coeff:      0.657D-06-0.127D-02-0.312D-03 0.680D-02 0.209D-01 0.581D-03
 Coeff:     -0.498D-01-0.563D-02 0.469D-01 0.596D-01-0.167D+00-0.346D+00
 Coeff:      0.200D+00 0.124D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.40D-08 MaxDP=8.48D-06 DE= 1.36D-11 OVMax= 4.44D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.04D-08    CP:  1.03D+00  1.07D+00  5.48D-01  1.37D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.84D+00  1.52D+00
                    CP:  1.63D+00  1.57D+00  1.67D+00  1.64D+00
 E= -2747.60096207538     Delta-E=        0.000000000020 Rises=F Damp=F
 DIIS: error= 1.26D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=13 EnMin= -2747.60096207542     IErMin=15 ErrMin= 1.26D-07
 ErrMax= 1.26D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.79D-12 BMatP= 1.41D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.954D-06-0.111D-02-0.430D-03 0.362D-02 0.160D-01 0.656D-02
 Coeff-Com: -0.294D-01-0.155D-01 0.164D-01 0.550D-01 0.137D-01-0.412D+00
 Coeff-Com: -0.683D+00 0.598D+00 0.143D+01
 Coeff:      0.954D-06-0.111D-02-0.430D-03 0.362D-02 0.160D-01 0.656D-02
 Coeff:     -0.294D-01-0.155D-01 0.164D-01 0.550D-01 0.137D-01-0.412D+00
 Coeff:     -0.683D+00 0.598D+00 0.143D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.96D-08 MaxDP=5.94D-06 DE= 2.00D-11 OVMax= 7.01D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.57D-08    CP:  1.03D+00  1.07D+00  5.49D-01  1.37D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.84D+00  1.52D+00
                    CP:  1.63D+00  1.57D+00  1.72D+00  2.30D+00  2.36D+00
 E= -2747.60096207550     Delta-E=       -0.000000000118 Rises=F Damp=F
 DIIS: error= 8.37D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.60096207550     IErMin=16 ErrMin= 8.37D-08
 ErrMax= 8.37D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-12 BMatP= 9.79D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.458D-06 0.105D-02 0.187D-03-0.602D-02-0.177D-01 0.222D-02
 Coeff-Com:  0.427D-01 0.258D-02-0.441D-01-0.486D-01 0.170D+00 0.257D+00
 Coeff-Com: -0.368D+00-0.108D+01 0.344D+00 0.174D+01
 Coeff:     -0.458D-06 0.105D-02 0.187D-03-0.602D-02-0.177D-01 0.222D-02
 Coeff:      0.427D-01 0.258D-02-0.441D-01-0.486D-01 0.170D+00 0.257D+00
 Coeff:     -0.368D+00-0.108D+01 0.344D+00 0.174D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.99D-07 MaxDP=3.59D-05 DE=-1.18D-10 OVMax= 9.15D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.44D-08    CP:  1.03D+00  1.07D+00  5.49D-01  1.37D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.83D+00  1.51D+00
                    CP:  1.59D+00  1.45D+00  1.59D+00  2.63D+00  3.00D+00
                    CP:  2.64D+00
 E= -2747.60096207547     Delta-E=        0.000000000034 Rises=F Damp=F
 DIIS: error= 2.98D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=16 EnMin= -2747.60096207550     IErMin=17 ErrMin= 2.98D-08
 ErrMax= 2.98D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-12 BMatP= 4.56D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.404D-06 0.607D-03 0.151D-03-0.257D-02-0.978D-02-0.630D-03
 Coeff-Com:  0.193D-01 0.542D-02-0.168D-01-0.277D-01 0.442D-01 0.186D+00
 Coeff-Com:  0.849D-01-0.461D+00-0.312D+00 0.481D+00 0.101D+01
 Coeff:     -0.404D-06 0.607D-03 0.151D-03-0.257D-02-0.978D-02-0.630D-03
 Coeff:      0.193D-01 0.542D-02-0.168D-01-0.277D-01 0.442D-01 0.186D+00
 Coeff:      0.849D-01-0.461D+00-0.312D+00 0.481D+00 0.101D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.38D-08 MaxDP=1.50D-05 DE= 3.37D-11 OVMax= 3.11D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.17D-08    CP:  1.03D+00  1.07D+00  5.49D-01  1.37D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.82D+00  1.51D+00
                    CP:  1.57D+00  1.38D+00  1.49D+00  2.69D+00  3.00D+00
                    CP:  3.00D+00  1.42D+00
 E= -2747.60096207554     Delta-E=       -0.000000000075 Rises=F Damp=F
 DIIS: error= 9.86D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.60096207554     IErMin=18 ErrMin= 9.86D-09
 ErrMax= 9.86D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-13 BMatP= 1.07D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.373D-07-0.156D-03-0.210D-04 0.115D-02 0.263D-02-0.687D-03
 Coeff-Com: -0.771D-02 0.691D-03 0.855D-02 0.723D-02-0.384D-01-0.280D-01
 Coeff-Com:  0.131D+00 0.195D+00-0.185D+00-0.378D+00 0.270D+00 0.102D+01
 Coeff:      0.373D-07-0.156D-03-0.210D-04 0.115D-02 0.263D-02-0.687D-03
 Coeff:     -0.771D-02 0.691D-03 0.855D-02 0.723D-02-0.384D-01-0.280D-01
 Coeff:      0.131D+00 0.195D+00-0.185D+00-0.378D+00 0.270D+00 0.102D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.69D-08 MaxDP=4.03D-06 DE=-7.55D-11 OVMax= 1.09D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.18D-09    CP:  1.03D+00  1.07D+00  5.49D-01  1.37D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.82D+00  1.51D+00
                    CP:  1.57D+00  1.36D+00  1.44D+00  2.69D+00  3.00D+00
                    CP:  3.00D+00  1.56D+00  1.78D+00
 E= -2747.60096207552     Delta-E=        0.000000000028 Rises=F Damp=F
 DIIS: error= 4.18D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2747.60096207554     IErMin=19 ErrMin= 4.18D-09
 ErrMax= 4.18D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-14 BMatP= 2.50D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.883D-07-0.138D-03-0.275D-04 0.559D-03 0.230D-02-0.174D-04
 Coeff-Com: -0.430D-02-0.124D-02 0.392D-02 0.618D-02-0.112D-01-0.431D-01
 Coeff-Com: -0.138D-01 0.110D+00 0.650D-01-0.122D+00-0.224D+00 0.578D-01
 Coeff-Com:  0.117D+01
 Coeff:      0.883D-07-0.138D-03-0.275D-04 0.559D-03 0.230D-02-0.174D-04
 Coeff:     -0.430D-02-0.124D-02 0.392D-02 0.618D-02-0.112D-01-0.431D-01
 Coeff:     -0.138D-01 0.110D+00 0.650D-01-0.122D+00-0.224D+00 0.578D-01
 Coeff:      0.117D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.39D-09 MaxDP=1.37D-06 DE= 2.82D-11 OVMax= 3.72D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.16D-09    CP:  1.03D+00  1.07D+00  5.49D-01  1.37D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.82D+00  1.51D+00
                    CP:  1.57D+00  1.37D+00  1.45D+00  2.71D+00  3.00D+00
                    CP:  3.00D+00  1.58D+00  1.97D+00  1.31D+00
 E= -2747.60096207548     Delta-E=        0.000000000034 Rises=F Damp=F
 DIIS: error= 3.28D-09 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.60096207554     IErMin=20 ErrMin= 3.28D-09
 ErrMax= 3.28D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-14 BMatP= 5.90D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.260D-07 0.631D-04 0.110D-04-0.376D-03-0.105D-02 0.112D-03
 Coeff-Com:  0.269D-02 0.333D-04-0.273D-02-0.287D-02 0.117D-01 0.152D-01
 Coeff-Com: -0.296D-01-0.691D-01 0.317D-01 0.117D+00-0.195D-01-0.265D+00
 Coeff-Com: -0.240D+00 0.145D+01
 Coeff:     -0.260D-07 0.631D-04 0.110D-04-0.376D-03-0.105D-02 0.112D-03
 Coeff:      0.269D-02 0.333D-04-0.273D-02-0.287D-02 0.117D-01 0.152D-01
 Coeff:     -0.296D-01-0.691D-01 0.317D-01 0.117D+00-0.195D-01-0.265D+00
 Coeff:     -0.240D+00 0.145D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.24D-09 MaxDP=1.11D-06 DE= 3.37D-11 OVMax= 1.86D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.60096207544     Delta-E=        0.000000000039 Rises=F Damp=F
 DIIS: error= 2.61D-09 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.60096207554     IErMin=20 ErrMin= 2.61D-09
 ErrMax= 2.61D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.16D-15 BMatP= 1.68D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-3.39D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-3.79D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-3.90D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-4.03D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-4.05D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.283D-04-0.455D-04-0.604D-04 0.581D-04 0.104D-02 0.244D-02
 Coeff-Com: -0.247D-02-0.129D-01-0.172D-02 0.223D-01 0.259D-01-0.449D-01
 Coeff-Com: -0.237D+00 0.233D+00 0.101D+01
 Coeff:      0.283D-04-0.455D-04-0.604D-04 0.581D-04 0.104D-02 0.244D-02
 Coeff:     -0.247D-02-0.129D-01-0.172D-02 0.223D-01 0.259D-01-0.449D-01
 Coeff:     -0.237D+00 0.233D+00 0.101D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.45D-09 MaxDP=5.43D-07 DE= 3.91D-11 OVMax= 8.66D-08

 Error on total polarization charges =  0.01489
 SCF Done:  E(UBHandHLYP) =  -2747.60096208     A.U. after   21 cycles
            NFock= 21  Conv=0.45D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739200034394D+03 PE=-9.652119041519D+03 EE= 2.592676231723D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Mon Jul 26 22:53:44 2021, MaxMem=  4294967296 cpu:      3020.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14961309D+03


 **** Warning!!: The largest beta MO coefficient is  0.14711244D+03

 Leave Link  801 at Mon Jul 26 22:53:44 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 22:53:46 2021, MaxMem=  4294967296 cpu:        25.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 22:53:46 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     274
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 22:58:22 2021, MaxMem=  4294967296 cpu:      4366.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.10D+02 2.85D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.01D+01 5.41D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.32D-01 2.01D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.56D-03 9.27D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 5.58D-05 7.49D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.52D-07 4.48D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.82D-09 4.54D-06.
     27 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 5.20D-11 5.80D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.87D-13 3.06D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.47D-15 4.41D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 5.71D-15 6.59D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   622 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.31 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 23:16:09 2021, MaxMem=  4294967296 cpu:     17046.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     274
 Leave Link  701 at Mon Jul 26 23:16:19 2021, MaxMem=  4294967296 cpu:       151.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 23:16:19 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 23:19:59 2021, MaxMem=  4294967296 cpu:      3509.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-8.59928083D-01-3.93045876D+00-4.57349399D-01
 Polarizability= 1.66038985D+02 5.78386902D-01 1.62496650D+02
                -9.30293320D+00 2.11452389D+00 1.37403117D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000027750   -0.000145774   -0.000046890
      2        6          -0.000209465   -0.000048459   -0.000038532
      3        6           0.000205095    0.000064941   -0.000162863
      4        1           0.000068717   -0.000010656   -0.000007465
      5        1           0.000070386    0.000023070   -0.000034814
      6        1           0.000028791   -0.000050295   -0.000021025
      7        7           0.000113203   -0.000016475    0.000070188
      8        1          -0.000024988   -0.000040565   -0.000055666
      9        1          -0.000048616    0.000031653    0.000135345
     10        1           0.000084286    0.000011550    0.000094361
     11        8          -0.000038600    0.000037976    0.000112699
     12        1          -0.000000888    0.000026308    0.000016231
     13        8          -0.000177508    0.000104574   -0.000104338
     14        1          -0.000148483   -0.000075745   -0.000072815
     15        6          -0.000239145    0.000011303   -0.000048875
     16        8          -0.001293827   -0.000585097    0.000637000
     17        1          -0.000033171   -0.000103276   -0.000019946
     18        1          -0.000061086   -0.000033827   -0.000001199
     19        1          -0.000009474   -0.000047414    0.000049121
     20        6           0.000802563   -0.000269326   -0.000091047
     21        1           0.000083631   -0.000242893    0.000230510
     22        7           0.000184662    0.000596949    0.000157041
     23        6           0.000322782   -0.000084082   -0.000320640
     24        1          -0.000009971    0.000023250   -0.000015162
     25        8           0.000093708    0.000123130    0.000101405
     26        1          -0.000118526    0.000404645   -0.000312104
     27       29           0.000669854    0.000498058   -0.000603954
     28       17          -0.000341679   -0.000203525    0.000353433
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001293827 RMS     0.000266281
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jul 26 23:19:59 2021, MaxMem=  4294967296 cpu:         2.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000899004 RMS     0.000181988
 Search for a local minimum.
 Step number  15 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .18199D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  1  1  1  1  1  0 -1  0  1  0  1  0
     Eigenvalues ---   -0.00053   0.00198   0.00269   0.00294   0.00318
     Eigenvalues ---    0.00437   0.00451   0.01131   0.01284   0.01977
     Eigenvalues ---    0.02016   0.02319   0.02849   0.02941   0.03256
     Eigenvalues ---    0.03371   0.03883   0.03889   0.04131   0.04441
     Eigenvalues ---    0.04607   0.04619   0.04799   0.04898   0.05461
     Eigenvalues ---    0.05530   0.05856   0.06046   0.06067   0.06947
     Eigenvalues ---    0.07108   0.07299   0.08170   0.08666   0.09235
     Eigenvalues ---    0.09478   0.09815   0.10443   0.11199   0.11707
     Eigenvalues ---    0.12863   0.13418   0.14370   0.15593   0.15876
     Eigenvalues ---    0.15943   0.16216   0.17126   0.18260   0.20089
     Eigenvalues ---    0.24775   0.25137   0.26032   0.26141   0.30578
     Eigenvalues ---    0.31391   0.32422   0.34189   0.34468   0.35970
     Eigenvalues ---    0.36117   0.36241   0.36425   0.36593   0.36894
     Eigenvalues ---    0.37199   0.37398   0.47070   0.47208   0.47692
     Eigenvalues ---    0.47871   0.50003   0.51230   0.55159   0.55197
     Eigenvalues ---    0.77952   0.81488   0.88913
 Eigenvalue     1 is  -5.33D-04 should be greater than     0.000000 Eigenvector:
                          D58       D60       D59       D52       D41
   1                    0.27001   0.26796   0.24559   0.24259   0.24160
                          D54       D55       D57       D53       D56
   1                    0.24054   0.23832   0.23627   0.21817   0.21390
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-6.06502211D-04 EMin=-5.32601392D-04
 Quintic linear search produced a step of -0.02674.
 Iteration  1 RMS(Cart)=  0.21273623 RMS(Int)=  0.01909264
 Iteration  2 RMS(Cart)=  0.04356425 RMS(Int)=  0.00215873
 Iteration  3 RMS(Cart)=  0.00115754 RMS(Int)=  0.00203835
 Iteration  4 RMS(Cart)=  0.00000144 RMS(Int)=  0.00203835
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00203835
 ITry= 1 IFail=0 DXMaxC= 8.63D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85954   0.00000   0.00004   0.00019   0.00024   2.85978
    R2        2.47233  -0.00002   0.00010   0.00375   0.00385   2.47618
    R3        2.29452   0.00011  -0.00008  -0.00288  -0.00296   2.29156
    R4        2.87523   0.00042  -0.00001   0.00212   0.00211   2.87733
    R5        2.78170  -0.00003   0.00000  -0.00277  -0.00277   2.77893
    R6        2.05577   0.00007  -0.00001  -0.00009  -0.00010   2.05566
    R7        2.04963   0.00001   0.00001   0.00049   0.00049   2.05013
    R8        2.04701   0.00000   0.00000   0.00010   0.00009   2.04710
    R9        2.05306  -0.00004   0.00001   0.00022   0.00023   2.05329
   R10        1.90944  -0.00012   0.00001   0.00011   0.00011   1.90955
   R11        1.91156   0.00007  -0.00001  -0.00006  -0.00007   1.91149
   R12        3.81591   0.00011   0.00023   0.00148   0.00171   3.81762
   R13        1.81975   0.00001  -0.00001  -0.00031  -0.00032   1.81943
   R14        2.05289   0.00007   0.00000  -0.00013  -0.00013   2.05276
   R15        2.04929   0.00000   0.00000  -0.00035  -0.00035   2.04894
   R16        2.04714   0.00004   0.00001  -0.00003  -0.00002   2.04712
   R17        2.87334   0.00039  -0.00003   0.00372   0.00444   2.87778
   R18        4.05045   0.00003  -0.00004  -0.00447  -0.00536   4.04509
   R19        2.30870  -0.00090   0.00010  -0.00042   0.00250   2.31120
   R20        3.94103   0.00051  -0.00174  -0.04974  -0.05033   3.89070
   R21        1.91213  -0.00005   0.00000  -0.00157  -0.00157   1.91057
   R22        2.85489  -0.00021  -0.00003  -0.00618  -0.00467   2.85022
   R23        2.45659  -0.00019  -0.00010  -0.00039  -0.00049   2.45610
   R24        1.90828   0.00018  -0.00001  -0.00012  -0.00013   1.90815
   R25        2.78134   0.00012  -0.00002   0.00267   0.00085   2.78219
   R26        3.81494   0.00000   0.00013   0.01896   0.01639   3.83134
   R27        2.05818  -0.00052   0.00001  -0.00437  -0.00374   2.05444
   R28        1.82114   0.00000   0.00001   0.00018   0.00019   1.82133
   R29        4.31585  -0.00025  -0.00004   0.00118   0.00114   4.31699
    A1        1.98524   0.00039  -0.00012  -0.00168  -0.00180   1.98344
    A2        2.14973  -0.00041   0.00012   0.00163   0.00175   2.15148
    A3        2.14743   0.00002   0.00000   0.00029   0.00028   2.14771
    A4        1.98119   0.00038  -0.00003  -0.00248  -0.00254   1.97866
    A5        1.88978  -0.00045   0.00013  -0.00481  -0.00469   1.88509
    A6        1.82783  -0.00002   0.00000   0.00715   0.00715   1.83499
    A7        1.97573   0.00009  -0.00008  -0.00210  -0.00221   1.97352
    A8        1.90662  -0.00011   0.00000   0.00292   0.00292   1.90955
    A9        1.87404   0.00009   0.00000   0.00019   0.00020   1.87424
   A10        1.90714   0.00007   0.00000   0.00155   0.00155   1.90869
   A11        1.92901   0.00008   0.00002   0.00115   0.00116   1.93018
   A12        1.93884   0.00004  -0.00002  -0.00167  -0.00169   1.93715
   A13        1.89432  -0.00008   0.00000  -0.00048  -0.00048   1.89383
   A14        1.89722  -0.00005   0.00000   0.00015   0.00015   1.89737
   A15        1.89650  -0.00007   0.00000  -0.00070  -0.00070   1.89581
   A16        1.91014  -0.00005  -0.00006   0.00025   0.00020   1.91034
   A17        1.92590   0.00009  -0.00007  -0.00160  -0.00168   1.92422
   A18        1.98803  -0.00006   0.00017   0.00785   0.00802   1.99604
   A19        1.84815   0.00003   0.00004   0.00018   0.00022   1.84837
   A20        1.93689   0.00005   0.00004  -0.00864  -0.00860   1.92829
   A21        1.84890  -0.00005  -0.00012   0.00143   0.00130   1.85020
   A22        1.92538  -0.00003  -0.00007  -0.00341  -0.00348   1.92190
   A23        1.89780   0.00000   0.00003   0.00689   0.00685   1.90465
   A24        1.89712  -0.00008  -0.00001  -0.00069  -0.00076   1.89636
   A25        1.93818   0.00016   0.00005  -0.00738  -0.00732   1.93086
   A26        2.43820   0.00001   0.00006  -0.00776  -0.00778   2.43042
   A27        1.89471  -0.00004   0.00000   0.00087   0.00083   1.89554
   A28        1.90521   0.00001  -0.00002   0.00252   0.00263   1.90784
   A29        1.63908   0.00010  -0.00002   0.01743   0.01721   1.65628
   A30        1.93005  -0.00006  -0.00004  -0.00190  -0.00196   1.92809
   A31        1.64414   0.00000  -0.00006  -0.01586  -0.01595   1.62819
   A32        1.97675   0.00002   0.00025   0.02873   0.02284   1.99960
   A33        2.13171   0.00010  -0.00012   0.01094   0.00673   2.13844
   A34        2.14284   0.00001  -0.00003  -0.00345  -0.00148   2.14136
   A35        2.00781  -0.00010   0.00015  -0.00691  -0.00475   2.00306
   A36        1.84427   0.00007   0.00001  -0.00438  -0.00622   1.83804
   A37        1.92477   0.00007   0.00002   0.00148   0.00454   1.92931
   A38        1.86776   0.00003   0.00021  -0.04397  -0.03931   1.82845
   A39        1.92500  -0.00012   0.00011   0.00210   0.00633   1.93132
   A40        1.93282   0.00020  -0.00003   0.00084   0.00431   1.93713
   A41        1.96461  -0.00023  -0.00031   0.03980   0.02627   1.99089
   A42        1.98894  -0.00033   0.00006  -0.02585  -0.02354   1.96539
   A43        1.98201   0.00029   0.00016  -0.00412  -0.00119   1.98082
   A44        1.86994   0.00020  -0.00014   0.01401   0.00787   1.87781
   A45        1.82625   0.00001  -0.00005   0.00995   0.01125   1.83751
   A46        1.87938  -0.00025  -0.00004   0.01244   0.01291   1.89229
   A47        1.93443  -0.00002   0.00006   0.00100   0.00106   1.93549
   A48        1.58016   0.00019  -0.00057  -0.01487  -0.01393   1.56623
   A49        1.65854   0.00023  -0.00018  -0.00926  -0.00903   1.64951
   A50        1.39721  -0.00008   0.00017   0.01012   0.00766   1.40486
   A51        2.64475   0.00012   0.00508   0.12863   0.13326   2.77801
   A52        1.67740  -0.00033   0.00017  -0.04196  -0.02887   1.64853
   A53        2.97737   0.00011  -0.00040  -0.00475  -0.00627   2.97109
   A54        3.03602   0.00002   0.00075   0.11394   0.11544   3.15146
    D1       -0.72540   0.00002   0.00033  -0.02479  -0.02446  -0.74986
    D2       -2.93490  -0.00002   0.00036  -0.01642  -0.01607  -2.95097
    D3        1.35286   0.00008   0.00031  -0.01797  -0.01766   1.33520
    D4        2.45738   0.00003   0.00033  -0.03118  -0.03085   2.42653
    D5        0.24787   0.00000   0.00037  -0.02281  -0.02245   0.22542
    D6       -1.74755   0.00010   0.00031  -0.02436  -0.02404  -1.77159
    D7       -3.08511   0.00001  -0.00001  -0.00307  -0.00308  -3.08819
    D8        0.01536  -0.00002  -0.00001   0.00334   0.00333   0.01869
    D9        3.11732   0.00012  -0.00020   0.01659   0.01639   3.13371
   D10        1.03387   0.00013  -0.00021   0.01551   0.01530   1.04917
   D11       -1.07275   0.00014  -0.00021   0.01673   0.01652  -1.05623
   D12       -1.00239  -0.00011  -0.00011   0.00634   0.00623  -0.99616
   D13       -3.08583  -0.00011  -0.00012   0.00526   0.00513  -3.08070
   D14        1.09073  -0.00010  -0.00013   0.00648   0.00635   1.09708
   D15        1.08478  -0.00001  -0.00017   0.00724   0.00707   1.09185
   D16       -0.99867  -0.00001  -0.00018   0.00616   0.00598  -0.99269
   D17       -3.10529   0.00000  -0.00019   0.00738   0.00720  -3.09810
   D18       -2.65333   0.00023  -0.00051  -0.03766  -0.03816  -2.69149
   D19        1.60280   0.00017  -0.00048  -0.03710  -0.03757   1.56523
   D20       -0.47395   0.00021  -0.00038  -0.04306  -0.04344  -0.51739
   D21        1.41718   0.00001  -0.00050  -0.02910  -0.02961   1.38757
   D22       -0.60987  -0.00004  -0.00047  -0.02855  -0.02902  -0.63889
   D23       -2.68662   0.00000  -0.00038  -0.03451  -0.03489  -2.72151
   D24       -0.68856   0.00004  -0.00045  -0.03159  -0.03204  -0.72060
   D25       -2.71562  -0.00002  -0.00042  -0.03103  -0.03145  -2.74707
   D26        1.49081   0.00002  -0.00033  -0.03699  -0.03731   1.45350
   D27       -1.19607   0.00029  -0.00023   0.07868   0.07842  -1.11765
   D28        2.43336   0.00009  -0.00527  -0.04786  -0.05308   2.38028
   D29        0.96896   0.00022  -0.00016   0.07814   0.07793   1.04689
   D30       -1.68479   0.00002  -0.00520  -0.04841  -0.05357  -1.73837
   D31        2.96706   0.00025  -0.00016   0.07492   0.07472   3.04177
   D32        0.31330   0.00005  -0.00520  -0.05162  -0.05679   0.25652
   D33       -1.09060  -0.00004   0.00001   0.03819   0.04012  -1.05048
   D34        1.05727   0.00021   0.00000   0.03298   0.03106   1.08834
   D35        3.10040  -0.00015  -0.00004   0.03262   0.03451   3.13491
   D36       -1.03491   0.00010  -0.00006   0.02741   0.02546  -1.00945
   D37        1.01705  -0.00007   0.00000   0.03113   0.03304   1.05009
   D38       -3.11826   0.00018  -0.00001   0.02591   0.02399  -3.09428
   D39        0.00682   0.00033   0.00021  -0.00548  -0.00388   0.00294
   D40       -3.08895   0.00018   0.00023  -0.02165  -0.02074  -3.10968
   D41        2.84174  -0.00021   0.00044   0.23272   0.23255   3.07429
   D42       -0.19428  -0.00023  -0.00031   0.11879   0.11711  -0.07717
   D43       -1.66815   0.00067   0.00126   0.23488   0.24070  -1.42745
   D44        2.47231   0.00006   0.00023  -0.17142  -0.17159   2.30073
   D45        0.26454  -0.00024   0.00009  -0.15857  -0.15952   0.10502
   D46       -1.72764  -0.00005   0.00022  -0.18309  -0.18292  -1.91055
   D47       -0.71180   0.00020   0.00021  -0.15638  -0.15591  -0.86772
   D48       -2.91957  -0.00010   0.00007  -0.14353  -0.14385  -3.06342
   D49        1.37144   0.00009   0.00019  -0.16805  -0.16724   1.20419
   D50        0.01617   0.00004   0.00006   0.00099   0.00126   0.01743
   D51       -3.08259  -0.00010   0.00009  -0.01454  -0.01466  -3.09726
   D52       -0.53090   0.00008  -0.00021   0.24090   0.23935  -0.29155
   D53        1.68098   0.00002  -0.00014   0.21517   0.21399   1.89497
   D54       -2.64610   0.00000  -0.00027   0.23890   0.23694  -2.40917
   D55        1.49955   0.00014  -0.00012   0.23768   0.23825   1.73780
   D56       -2.57176   0.00008  -0.00004   0.21195   0.21289  -2.35887
   D57       -0.61565   0.00007  -0.00018   0.23568   0.23583  -0.37982
   D58       -2.61535   0.00014  -0.00029   0.26941   0.26892  -2.34643
   D59       -0.40348   0.00007  -0.00022   0.24367   0.24356  -0.15991
   D60        1.55263   0.00006  -0.00035   0.26740   0.26651   1.81914
   D61       -1.78124   0.00001   0.00034  -0.19818  -0.19666  -1.97790
   D62        0.86298   0.00020   0.00548  -0.06082  -0.05479   0.80819
   D63        2.50002  -0.00020   0.00022  -0.16889  -0.17006   2.32995
   D64       -1.13895  -0.00001   0.00536  -0.03153  -0.02819  -1.16714
   D65        0.33606  -0.00002   0.00032  -0.20159  -0.20201   0.13405
   D66        2.98027   0.00017   0.00546  -0.06424  -0.06014   2.92013
         Item               Value     Threshold  Converged?
 Maximum Force            0.000899     0.000450     NO 
 RMS     Force            0.000182     0.000300     YES
 Maximum Displacement     0.863495     0.001800     NO 
 RMS     Displacement     0.240478     0.001200     NO 
 Predicted change in Energy=-5.108958D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 23:20:00 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.235462   -1.384213    0.518759
      2          6           0        2.277131   -1.106943   -0.968370
      3          6           0        3.686257   -1.115870   -1.545132
      4          1           0        3.639844   -0.919003   -2.610991
      5          1           0        4.153756   -2.081289   -1.393783
      6          1           0        4.303447   -0.354224   -1.076548
      7          7           0        1.560956    0.153310   -1.216088
      8          1           0        1.695498   -1.906067   -1.422722
      9          1           0        1.204087    0.157395   -2.161456
     10          1           0        2.199028    0.935981   -1.157303
     11          8           0        3.029120   -2.356827    0.894401
     12          1           0        2.927516   -2.521596    1.837543
     13          8           0        1.508908   -0.789575    1.286239
     14          1           0       -4.104079    0.407474    0.144521
     15          6           0       -3.926529   -0.148369    1.060764
     16          8           0       -0.932554   -1.124774   -0.559551
     17          1           0       -2.046516    1.493569    0.969386
     18          1           0       -4.222381    0.459772    1.908251
     19          1           0       -4.537364   -1.042915    1.047233
     20          6           0       -1.964119   -1.368429    0.050626
     21          1           0       -1.310511    0.841562    2.239875
     22          7           0       -1.565902    0.660064    1.279964
     23          6           0       -2.453328   -0.511337    1.191217
     24          1           0       -2.323867   -2.930115   -0.920685
     25          8           0       -2.707331   -2.401952   -0.211515
     26          1           0       -2.314453   -1.115945    2.084013
     27         29           0        0.079059    0.542490    0.100618
     28         17           0        0.632905    2.744875    0.348584
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.513330   0.000000
     3  C    2.537018   1.522619   0.000000
     4  H    3.461797   2.142547   1.084881   0.000000
     5  H    2.797067   2.156860   1.083280   1.759718   0.000000
     6  H    2.807569   2.164311   1.086554   1.764613   1.762327
     7  N    2.414255   1.470548   2.497197   2.723488   3.427480
     8  H    2.081644   1.087811   2.145347   2.483295   2.464665
     9  H    3.259423   2.042897   2.856961   2.700671   3.781742
    10  H    2.862484   2.053129   2.563660   2.762268   3.602888
    11  O    1.310336   2.365928   2.814804   3.837720   2.564472
    12  H    1.873972   3.208955   3.740888   4.781754   3.484108
    13  O    1.212642   2.402947   3.586639   4.443652   3.980737
    14  H    6.598483   6.652205   8.115715   8.325907   8.760831
    15  C    6.308027   6.597094   8.104397   8.445452   8.663255
    16  O    3.356543   3.235665   4.722802   5.015732   5.242271
    17  H    5.178805   5.404765   6.782083   7.139628   7.537078
    18  H    6.858185   7.278270   8.772403   9.172740   9.355218
    19  H    6.801981   7.106624   8.622854   8.959056   9.086933
    20  C    4.225621   4.369775   5.876817   6.220176   6.326364
    21  H    4.526614   5.192368   6.567001   7.150979   7.183644
    22  N    4.382792   4.790222   6.222562   6.688256   6.883199
    23  C    4.816520   5.234101   6.748894   7.193728   7.266398
    24  H    5.024867   4.949284   6.308962   6.516713   6.550109
    25  O    5.099048   5.205261   6.656613   6.945736   6.969584
    26  H    4.819099   5.513599   7.012789   7.585216   7.407070
    27  Cu   2.921831   2.948709   4.297735   4.708288   5.071549
    28  Cl   4.432438   4.390256   5.273942   5.587913   6.222868
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.792547   0.000000
     8  H    3.054415   2.074086   0.000000
     9  H    3.323373   1.010491   2.246127   0.000000
    10  H    2.469764   1.011516   2.898487   1.613823   0.000000
    11  O    3.085282   3.593113   2.711235   4.357788   3.967510
    12  H    3.883634   4.283372   3.539220   5.112650   4.631916
    13  O    3.685341   2.674581   2.935957   3.588352   3.069969
    14  H    8.529811   5.831678   6.437687   5.792814   6.457803
    15  C    8.505468   5.948744   6.392526   6.066252   6.604399
    16  O    5.317587   2.877869   2.874394   2.962311   3.796158
    17  H    6.922587   4.425657   5.593065   4.706798   4.781041
    18  H    9.069805   6.580456   7.191236   6.789735   7.131542
    19  H    9.118371   6.613855   6.759754   6.685857   7.359007
    20  C    6.448373   4.043069   3.981533   4.154392   4.909296
    21  H    6.629109   4.545623   5.477242   5.114978   4.885345
    22  N    6.405559   4.032903   4.952400   4.446221   4.493450
    23  C    7.128917   4.727721   5.098109   5.006426   5.408761
    24  H    7.112018   4.968564   4.178039   4.849607   5.954768
    25  O    7.354759   5.075116   4.593237   5.064752   6.009049
    26  H    7.373328   5.245996   5.385276   5.659110   5.923516
    27  Cu   4.476077   2.020196   3.305885   2.555575   2.496291
    28  Cl   5.010818   3.166336   5.088997   3.649877   2.827107
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.962803   0.000000
    13  O    2.218302   2.305707   0.000000
    14  H    7.686756   7.803147   5.851672   0.000000
    15  C    7.299727   7.294760   5.477769   1.086272   0.000000
    16  O    4.396225   4.753663   3.078966   3.591946   3.541564
    17  H    6.371284   6.451065   4.237237   2.468516   2.497751
    18  H    7.845087   7.746908   5.898766   1.768467   1.084250
    19  H    7.681237   7.650851   6.056295   1.762457   1.083289
    20  C    5.159586   5.333944   3.731451   2.782458   2.521899
    21  H    5.556293   5.425272   3.393987   3.518944   3.035427
    22  N    5.510401   5.533955   3.399404   2.792020   2.504830
    23  C    5.792338   5.780342   3.973130   2.159807   1.522854
    24  H    5.681344   5.945732   4.913511   3.929799   3.772635
    25  O    5.842256   5.997037   4.756017   3.157616   2.860730
    26  H    5.613265   5.432756   3.919318   3.047162   2.140568
    27  Cu   4.211768   4.529816   2.285730   4.185547   4.176590
    28  Cl   5.662784   5.934472   3.760174   5.286218   5.446696
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.230213   0.000000
    18  H    4.407244   2.585459   0.000000
    19  H    3.947545   3.555860   1.760294   0.000000
    20  C    1.223034   3.006982   3.448599   2.778628   0.000000
    21  H    3.441818   1.606537   2.955457   3.922529   3.178691
    22  N    2.640188   1.011029   2.737106   3.432768   2.405126
    23  C    2.398802   2.057755   2.141667   2.155577   1.508271
    24  H    2.307689   4.818534   4.806097   3.511950   1.873960
    25  O    2.214080   4.123868   3.870175   2.603930   1.299712
    26  H    2.982978   2.850219   2.480719   2.453891   2.078737
    27  Cu   2.058871   2.485433   4.666559   4.972017   2.797979
    28  Cl   4.271949   3.021664   5.588207   6.447259   4.873661
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.009750   0.000000
    23  C    2.058167   1.472271   0.000000
    24  H    5.024100   4.278639   3.213624   0.000000
    25  O    4.298930   3.592118   2.367826   0.963806   0.000000
    26  H    2.205453   2.088309   1.087162   3.509917   2.660380
    27  Cu   2.568418   2.027455   2.951770   4.344663   4.065850
    28  Cl   3.313072   3.169961   4.564842   6.523730   6.161226
                   26         27         28
    26  H    0.000000
    27  Cu   3.523232   0.000000
    28  Cl   5.157961   2.284454   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.16D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.081099   -0.947844    0.864166
      2          6           0        2.394410   -0.773042   -0.606020
      3          6           0        3.885863   -0.683795   -0.899230
      4          1           0        4.036083   -0.567862   -1.967387
      5          1           0        4.392185   -1.585492   -0.576622
      6          1           0        4.332448    0.165927   -0.390180
      7          7           0        1.640004    0.390083   -1.096450
      8          1           0        1.982819   -1.655468   -1.091045
      9          1           0        1.479049    0.292572   -2.089263
     10          1           0        2.186687    1.233926   -0.985846
     11          8           0        2.861953   -1.808824    1.469112
     12          1           0        2.588918   -1.916086    2.386138
     13          8           0        1.169858   -0.375110    1.422841
     14          1           0       -4.183646    0.180616   -0.873512
     15          6           0       -4.146373   -0.289274    0.105162
     16          8           0       -0.819796   -1.077819   -0.819370
     17          1           0       -2.428105    1.519175    0.230983
     18          1           0       -4.654028    0.344866    0.823320
     19          1           0       -4.666197   -1.238310    0.053877
     20          6           0       -1.928288   -1.378296   -0.398928
     21          1           0       -1.907920    1.033676    1.671351
     22          7           0       -1.951533    0.760907    0.700119
     23          6           0       -2.703613   -0.495454    0.546769
     24          1           0       -1.957371   -3.032195   -1.279552
     25          8           0       -2.516478   -2.495789   -0.706324
     26          1           0       -2.695414   -1.019204    1.499418
     27         29           0       -0.101028    0.723151   -0.127395
     28         17           0        0.208360    2.981300    0.026794
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6594180      0.3835869      0.2876923
 Leave Link  202 at Mon Jul 26 23:20:00 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1569.3191480508 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2198
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.33D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     137
 GePol: Fraction of low-weight points (<1% of avg)   =       6.23%
 GePol: Cavity surface area                          =    296.708 Ang**2
 GePol: Cavity volume                                =    305.665 Ang**3
 Leave Link  301 at Mon Jul 26 23:20:00 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.01D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.01D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 23:20:01 2021, MaxMem=  4294967296 cpu:        19.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 23:20:01 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30269.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999541    0.025304   -0.006915   -0.015146 Ang=   3.47 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.06019637962    
 Leave Link  401 at Mon Jul 26 23:20:04 2021, MaxMem=  4294967296 cpu:        40.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14493612.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.55D-15 for    959.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.88D-15 for   1699    340.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.11D-15 for   2181.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.14D-11 for   1870   1707.
 E= -2747.48693359672    
 DIIS: error= 9.40D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.48693359672     IErMin= 1 ErrMin= 9.40D-03
 ErrMax= 9.40D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-01 BMatP= 4.47D-01
 IDIUse=3 WtCom= 9.06D-01 WtEn= 9.40D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.478 Goal=   None    Shift=    0.000
 Gap=     0.476 Goal=   None    Shift=    0.000
 GapD=    0.476 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=8.92D-03 MaxDP=1.41D+00              OVMax= 6.07D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.60D-03    CP:  1.06D+00
 E= -2747.59613068431     Delta-E=       -0.109197087582 Rises=F Damp=F
 DIIS: error= 1.52D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.59613068431     IErMin= 2 ErrMin= 1.52D-03
 ErrMax= 1.52D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.79D-03 BMatP= 4.47D-01
 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.52D-02
 Coeff-Com: -0.709D-01 0.107D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.698D-01 0.107D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.07D-03 MaxDP=9.27D-02 DE=-1.09D-01 OVMax= 1.52D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  9.77D-04    CP:  1.06D+00  1.05D+00
 E= -2747.59997406021     Delta-E=       -0.003843375905 Rises=F Damp=F
 DIIS: error= 7.10D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.59997406021     IErMin= 3 ErrMin= 7.10D-04
 ErrMax= 7.10D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-03 BMatP= 7.79D-03
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.10D-03
 Coeff-Com: -0.330D-01 0.355D+00 0.678D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.328D-01 0.352D+00 0.681D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.20D-03 MaxDP=1.88D-01 DE=-3.84D-03 OVMax= 6.16D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  7.17D-04    CP:  1.07D+00  1.12D+00  4.95D-01
 E= -2747.60030290636     Delta-E=       -0.000328846148 Rises=F Damp=F
 DIIS: error= 5.82D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.60030290636     IErMin= 4 ErrMin= 5.82D-04
 ErrMax= 5.82D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-03 BMatP= 2.43D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.82D-03
 Coeff-Com: -0.584D-03-0.788D-01 0.409D+00 0.670D+00
 Coeff-En:   0.000D+00 0.000D+00 0.152D+00 0.848D+00
 Coeff:     -0.580D-03-0.783D-01 0.408D+00 0.671D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.21D-04 MaxDP=6.78D-02 DE=-3.29D-04 OVMax= 3.26D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.34D-04    CP:  1.06D+00  1.10D+00  8.40D-01  5.98D-01
 E= -2747.60048692306     Delta-E=       -0.000184016699 Rises=F Damp=F
 DIIS: error= 1.34D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.60048692306     IErMin= 5 ErrMin= 1.34D-04
 ErrMax= 1.34D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-05 BMatP= 1.14D-03
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03
 Coeff-Com:  0.136D-02-0.539D-01 0.150D+00 0.300D+00 0.602D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.135D-02-0.538D-01 0.150D+00 0.300D+00 0.603D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.75D-04 MaxDP=2.90D-02 DE=-1.84D-04 OVMax= 1.42D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.39D-05    CP:  1.07D+00  1.11D+00  7.92D-01  7.38D-01  8.76D-01
 E= -2747.60050561121     Delta-E=       -0.000018688155 Rises=F Damp=F
 DIIS: error= 1.17D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.60050561121     IErMin= 6 ErrMin= 1.17D-04
 ErrMax= 1.17D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-05 BMatP= 5.70D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03
 Coeff-Com:  0.649D-03-0.419D-02-0.313D-01-0.314D-01 0.247D+00 0.819D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.649D-03-0.418D-02-0.313D-01-0.313D-01 0.247D+00 0.820D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.13D-05 MaxDP=8.10D-03 DE=-1.87D-05 OVMax= 1.81D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.89D-05    CP:  1.07D+00  1.11D+00  8.21D-01  7.31D-01  1.20D+00
                    CP:  1.44D+00
 E= -2747.60052062195     Delta-E=       -0.000015010737 Rises=F Damp=F
 DIIS: error= 1.00D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.60052062195     IErMin= 7 ErrMin= 1.00D-04
 ErrMax= 1.00D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.36D-06 BMatP= 1.51D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.00D-03
 Coeff-Com: -0.152D-03 0.136D-01-0.504D-01-0.906D-01-0.903D-01 0.255D+00
 Coeff-Com:  0.963D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.152D-03 0.136D-01-0.503D-01-0.905D-01-0.902D-01 0.255D+00
 Coeff:      0.963D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.19D-04 MaxDP=2.06D-02 DE=-1.50D-05 OVMax= 1.99D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.94D-05    CP:  1.07D+00  1.11D+00  8.22D-01  7.71D-01  1.47D+00
                    CP:  2.15D+00  1.76D+00
 E= -2747.60053404968     Delta-E=       -0.000013427732 Rises=F Damp=F
 DIIS: error= 8.65D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.60053404968     IErMin= 8 ErrMin= 8.65D-05
 ErrMax= 8.65D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-06 BMatP= 7.36D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.430D-03 0.771D-02-0.177D-02-0.157D-01-0.165D+00-0.351D+00
 Coeff-Com:  0.338D+00 0.119D+01
 Coeff:     -0.430D-03 0.771D-02-0.177D-02-0.157D-01-0.165D+00-0.351D+00
 Coeff:      0.338D+00 0.119D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.58D-04 MaxDP=2.75D-02 DE=-1.34D-05 OVMax= 2.73D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.67D-05    CP:  1.07D+00  1.12D+00  8.27D-01  8.07D-01  1.83D+00
                    CP:  3.00D+00  2.88D+00  2.31D+00
 E= -2747.60054894473     Delta-E=       -0.000014895043 Rises=F Damp=F
 DIIS: error= 6.76D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.60054894473     IErMin= 9 ErrMin= 6.76D-05
 ErrMax= 6.76D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-06 BMatP= 5.12D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.223D-03-0.199D-01 0.723D-01 0.132D+00 0.141D+00-0.389D+00
 Coeff-Com: -0.146D+01-0.146D-01 0.254D+01
 Coeff:      0.223D-03-0.199D-01 0.723D-01 0.132D+00 0.141D+00-0.389D+00
 Coeff:     -0.146D+01-0.146D-01 0.254D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.99D-04 MaxDP=6.94D-02 DE=-1.49D-05 OVMax= 6.85D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.61D-04    CP:  1.07D+00  1.13D+00  8.35D-01  9.22D-01  2.68D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.60057142231     Delta-E=       -0.000022477589 Rises=F Damp=F
 DIIS: error= 2.37D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.60057142231     IErMin=10 ErrMin= 2.37D-05
 ErrMax= 2.37D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.34D-07 BMatP= 3.12D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.216D-03-0.987D-02 0.260D-01 0.524D-01 0.110D+00-0.175D-01
 Coeff-Com: -0.657D+00-0.416D+00 0.942D+00 0.970D+00
 Coeff:      0.216D-03-0.987D-02 0.260D-01 0.524D-01 0.110D+00-0.175D-01
 Coeff:     -0.657D+00-0.416D+00 0.942D+00 0.970D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.56D-04 MaxDP=2.66D-02 DE=-2.25D-05 OVMax= 2.62D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.71D-05    CP:  1.07D+00  1.14D+00  8.41D-01  9.61D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.41D+00
 E= -2747.60057421737     Delta-E=       -0.000002795055 Rises=F Damp=F
 DIIS: error= 8.23D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.60057421737     IErMin=11 ErrMin= 8.23D-06
 ErrMax= 8.23D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.51D-08 BMatP= 6.34D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.193D-04 0.116D-02-0.703D-02-0.113D-01 0.406D-02 0.732D-01
 Coeff-Com:  0.101D+00-0.115D+00-0.234D+00 0.263D+00 0.924D+00
 Coeff:      0.193D-04 0.116D-02-0.703D-02-0.113D-01 0.406D-02 0.732D-01
 Coeff:      0.101D+00-0.115D+00-0.234D+00 0.263D+00 0.924D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.86D-05 MaxDP=6.59D-03 DE=-2.80D-06 OVMax= 6.19D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.01D-05    CP:  1.07D+00  1.14D+00  8.42D-01  9.71D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.51D+00
                    CP:  1.43D+00
 E= -2747.60057440991     Delta-E=       -0.000000192537 Rises=F Damp=F
 DIIS: error= 4.93D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.60057440991     IErMin=12 ErrMin= 4.93D-06
 ErrMax= 4.93D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-08 BMatP= 9.51D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.215D-04 0.131D-02-0.395D-02-0.822D-02-0.924D-02 0.110D-01
 Coeff-Com:  0.930D-01 0.199D-01-0.141D+00-0.609D-01 0.178D+00 0.921D+00
 Coeff:     -0.215D-04 0.131D-02-0.395D-02-0.822D-02-0.924D-02 0.110D-01
 Coeff:      0.930D-01 0.199D-01-0.141D+00-0.609D-01 0.178D+00 0.921D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.66D-06 MaxDP=5.38D-04 DE=-1.93D-07 OVMax= 1.34D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.63D-06    CP:  1.07D+00  1.14D+00  8.44D-01  9.70D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.53D+00
                    CP:  1.50D+00  1.21D+00
 E= -2747.60057444527     Delta-E=       -0.000000035361 Rises=F Damp=F
 DIIS: error= 3.86D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.60057444527     IErMin=13 ErrMin= 3.86D-06
 ErrMax= 3.86D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-08 BMatP= 2.52D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.776D-05-0.125D-03 0.140D-02 0.152D-02-0.115D-02-0.201D-01
 Coeff-Com: -0.108D-01 0.296D-01 0.423D-01-0.777D-01-0.207D+00 0.219D+00
 Coeff-Com:  0.102D+01
 Coeff:     -0.776D-05-0.125D-03 0.140D-02 0.152D-02-0.115D-02-0.201D-01
 Coeff:     -0.108D-01 0.296D-01 0.423D-01-0.777D-01-0.207D+00 0.219D+00
 Coeff:      0.102D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.12D-06 MaxDP=4.18D-04 DE=-3.54D-08 OVMax= 1.05D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.01D-06    CP:  1.07D+00  1.14D+00  8.45D-01  9.69D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.53D+00
                    CP:  1.54D+00  1.37D+00  1.61D+00
 E= -2747.60057447318     Delta-E=       -0.000000027915 Rises=F Damp=F
 DIIS: error= 3.32D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.60057447318     IErMin=14 ErrMin= 3.32D-06
 ErrMax= 3.32D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.40D-09 BMatP= 1.48D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.161D-04-0.855D-03 0.233D-02 0.531D-02 0.589D-02-0.253D-02
 Coeff-Com: -0.602D-01-0.167D-01 0.840D-01 0.546D-01-0.856D-01-0.692D+00
 Coeff-Com: -0.183D+00 0.189D+01
 Coeff:      0.161D-04-0.855D-03 0.233D-02 0.531D-02 0.589D-02-0.253D-02
 Coeff:     -0.602D-01-0.167D-01 0.840D-01 0.546D-01-0.856D-01-0.692D+00
 Coeff:     -0.183D+00 0.189D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.57D-06 MaxDP=4.98D-04 DE=-2.79D-08 OVMax= 2.05D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.02D-06    CP:  1.07D+00  1.14D+00  8.47D-01  9.68D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.54D+00
                    CP:  1.58D+00  1.58D+00  2.18D+00  2.49D+00
 E= -2747.60057451277     Delta-E=       -0.000000039588 Rises=F Damp=F
 DIIS: error= 2.22D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.60057451277     IErMin=15 ErrMin= 2.22D-06
 ErrMax= 2.22D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-09 BMatP= 9.40D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.404D-05 0.103D-03-0.108D-02-0.754D-03-0.252D-03 0.169D-01
 Coeff-Com:  0.385D-02-0.172D-01-0.302D-01 0.574D-01 0.131D+00-0.292D+00
 Coeff-Com: -0.792D+00 0.330D+00 0.159D+01
 Coeff:      0.404D-05 0.103D-03-0.108D-02-0.754D-03-0.252D-03 0.169D-01
 Coeff:      0.385D-02-0.172D-01-0.302D-01 0.574D-01 0.131D+00-0.292D+00
 Coeff:     -0.792D+00 0.330D+00 0.159D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.67D-06 MaxDP=3.60D-04 DE=-3.96D-08 OVMax= 2.34D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.47D-06    CP:  1.07D+00  1.14D+00  8.48D-01  9.68D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.55D+00
                    CP:  1.61D+00  1.75D+00  2.78D+00  3.00D+00  2.27D+00
 E= -2747.60057453809     Delta-E=       -0.000000025315 Rises=F Damp=F
 DIIS: error= 9.21D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.60057453809     IErMin=16 ErrMin= 9.21D-07
 ErrMax= 9.21D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-09 BMatP= 4.63D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.275D-05 0.372D-03-0.152D-02-0.234D-02-0.255D-02 0.109D-01
 Coeff-Com:  0.236D-01-0.302D-02-0.487D-01 0.138D-01 0.108D+00 0.907D-01
 Coeff-Com: -0.391D+00-0.574D+00 0.954D+00 0.822D+00
 Coeff:     -0.275D-05 0.372D-03-0.152D-02-0.234D-02-0.255D-02 0.109D-01
 Coeff:      0.236D-01-0.302D-02-0.487D-01 0.138D-01 0.108D+00 0.907D-01
 Coeff:     -0.391D+00-0.574D+00 0.954D+00 0.822D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.78D-06 MaxDP=1.84D-04 DE=-2.53D-08 OVMax= 1.17D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.54D-07    CP:  1.07D+00  1.14D+00  8.49D-01  9.68D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.55D+00
                    CP:  1.61D+00  1.83D+00  2.99D+00  3.00D+00  3.00D+00
                    CP:  1.73D+00
 E= -2747.60057454329     Delta-E=       -0.000000005204 Rises=F Damp=F
 DIIS: error= 4.23D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.60057454329     IErMin=17 ErrMin= 4.23D-07
 ErrMax= 4.23D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-10 BMatP= 1.95D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.197D-05 0.103D-03-0.295D-03-0.573D-03-0.907D-03 0.381D-03
 Coeff-Com:  0.650D-02 0.298D-02-0.101D-01-0.710D-02 0.810D-02 0.104D+00
 Coeff-Com:  0.651D-01-0.287D+00-0.682D-01 0.274D+00 0.913D+00
 Coeff:     -0.197D-05 0.103D-03-0.295D-03-0.573D-03-0.907D-03 0.381D-03
 Coeff:      0.650D-02 0.298D-02-0.101D-01-0.710D-02 0.810D-02 0.104D+00
 Coeff:      0.651D-01-0.287D+00-0.682D-01 0.274D+00 0.913D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.41D-07 MaxDP=1.44D-04 DE=-5.20D-09 OVMax= 3.08D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.45D-07    CP:  1.07D+00  1.14D+00  8.49D-01  9.68D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.55D+00
                    CP:  1.61D+00  1.84D+00  2.92D+00  3.00D+00  3.00D+00
                    CP:  2.10D+00  1.59D+00
 E= -2747.60057454385     Delta-E=       -0.000000000563 Rises=F Damp=F
 DIIS: error= 2.68D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.60057454385     IErMin=18 ErrMin= 2.68D-07
 ErrMax= 2.68D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.79D-11 BMatP= 3.49D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.190D-06-0.589D-04 0.252D-03 0.421D-03 0.195D-03-0.203D-02
 Coeff-Com: -0.410D-02 0.188D-02 0.808D-02-0.450D-02-0.226D-01 0.665D-02
 Coeff-Com:  0.115D+00 0.597D-01-0.253D+00-0.134D+00 0.235D+00 0.994D+00
 Coeff:      0.190D-06-0.589D-04 0.252D-03 0.421D-03 0.195D-03-0.203D-02
 Coeff:     -0.410D-02 0.188D-02 0.808D-02-0.450D-02-0.226D-01 0.665D-02
 Coeff:      0.115D+00 0.597D-01-0.253D+00-0.134D+00 0.235D+00 0.994D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.61D-07 MaxDP=8.55D-05 DE=-5.63D-10 OVMax= 8.90D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.26D-07    CP:  1.07D+00  1.14D+00  8.49D-01  9.68D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.55D+00
                    CP:  1.61D+00  1.83D+00  2.86D+00  3.00D+00  3.00D+00
                    CP:  2.24D+00  1.98D+00  1.59D+00
 E= -2747.60057454398     Delta-E=       -0.000000000125 Rises=F Damp=F
 DIIS: error= 2.06D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.60057454398     IErMin=19 ErrMin= 2.06D-07
 ErrMax= 2.06D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-11 BMatP= 9.79D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.394D-06-0.217D-04 0.598D-04 0.140D-03 0.143D-03 0.446D-04
 Coeff-Com: -0.155D-02-0.458D-03 0.207D-02 0.167D-02-0.212D-02-0.270D-01
 Coeff-Com: -0.184D-01 0.695D-01 0.264D-01-0.623D-01-0.244D+00-0.359D-01
 Coeff-Com:  0.129D+01
 Coeff:      0.394D-06-0.217D-04 0.598D-04 0.140D-03 0.143D-03 0.446D-04
 Coeff:     -0.155D-02-0.458D-03 0.207D-02 0.167D-02-0.212D-02-0.270D-01
 Coeff:     -0.184D-01 0.695D-01 0.264D-01-0.623D-01-0.244D+00-0.359D-01
 Coeff:      0.129D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.52D-07 MaxDP=6.79D-05 DE=-1.25D-10 OVMax= 5.68D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  5.25D-08    CP:  1.07D+00  1.14D+00  8.49D-01  9.68D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.55D+00
                    CP:  1.60D+00  1.82D+00  2.85D+00  3.00D+00  3.00D+00
                    CP:  2.30D+00  2.16D+00  1.84D+00  1.69D+00
 E= -2747.60057454403     Delta-E=       -0.000000000050 Rises=F Damp=F
 DIIS: error= 1.56D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.60057454403     IErMin=20 ErrMin= 1.56D-07
 ErrMax= 1.56D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-11 BMatP= 2.80D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.933D-07 0.171D-04-0.681D-04-0.123D-03-0.538D-04 0.484D-03
 Coeff-Com:  0.126D-02-0.443D-03-0.227D-02 0.974D-03 0.583D-02-0.250D-02
 Coeff-Com: -0.313D-01-0.144D-01 0.714D-01 0.333D-01-0.774D-01-0.279D+00
 Coeff-Com:  0.671D-01 0.123D+01
 Coeff:     -0.933D-07 0.171D-04-0.681D-04-0.123D-03-0.538D-04 0.484D-03
 Coeff:      0.126D-02-0.443D-03-0.227D-02 0.974D-03 0.583D-02-0.250D-02
 Coeff:     -0.313D-01-0.144D-01 0.714D-01 0.333D-01-0.774D-01-0.279D+00
 Coeff:      0.671D-01 0.123D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=9.16D-08 MaxDP=1.14D-05 DE=-5.00D-11 OVMax= 4.91D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.60057454371     Delta-E=        0.000000000317 Rises=F Damp=F
 DIIS: error= 1.27D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.60057454403     IErMin=20 ErrMin= 1.27D-07
 ErrMax= 1.27D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.03D-12 BMatP= 1.37D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.752D-05-0.216D-04-0.711D-04 0.137D-04-0.829D-04 0.782D-03
 Coeff-Com: -0.634D-04-0.891D-03-0.435D-03 0.184D-02 0.118D-01 0.476D-02
 Coeff-Com: -0.339D-01-0.442D-02 0.324D-01 0.114D+00-0.130D-01-0.680D+00
 Coeff-Com:  0.239D+00 0.133D+01
 Coeff:      0.752D-05-0.216D-04-0.711D-04 0.137D-04-0.829D-04 0.782D-03
 Coeff:     -0.634D-04-0.891D-03-0.435D-03 0.184D-02 0.118D-01 0.476D-02
 Coeff:     -0.339D-01-0.442D-02 0.324D-01 0.114D+00-0.130D-01-0.680D+00
 Coeff:      0.239D+00 0.133D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.65D-07 MaxDP=2.56D-05 DE= 3.17D-10 OVMax= 5.24D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  9.54D-08    CP:  1.00D+00
 E= -2747.60057454369     Delta-E=        0.000000000022 Rises=F Damp=F
 DIIS: error= 9.39D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.60057454403     IErMin=20 ErrMin= 9.39D-08
 ErrMax= 9.39D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-12 BMatP= 9.03D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.876D-05 0.127D-05-0.106D-04-0.214D-03-0.519D-04 0.291D-03
 Coeff-Com:  0.349D-03-0.766D-03-0.202D-02 0.633D-02 0.193D-01-0.375D-02
 Coeff-Com: -0.434D-01-0.104D-01 0.778D-01 0.180D+00-0.209D+00-0.762D+00
 Coeff-Com:  0.253D+00 0.149D+01
 Coeff:      0.876D-05 0.127D-05-0.106D-04-0.214D-03-0.519D-04 0.291D-03
 Coeff:      0.349D-03-0.766D-03-0.202D-02 0.633D-02 0.193D-01-0.375D-02
 Coeff:     -0.434D-01-0.104D-01 0.778D-01 0.180D+00-0.209D+00-0.762D+00
 Coeff:      0.253D+00 0.149D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.40D-07 MaxDP=3.65D-05 DE= 2.18D-11 OVMax= 6.04D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.45D-08    CP:  1.00D+00  2.23D+00
 E= -2747.60057454377     Delta-E=       -0.000000000084 Rises=F Damp=F
 DIIS: error= 5.57D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.60057454403     IErMin=20 ErrMin= 5.57D-08
 ErrMax= 5.57D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-12 BMatP= 4.78D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.300D-04-0.753D-04 0.164D-03-0.302D-03 0.191D-03 0.395D-04
 Coeff-Com:  0.290D-03-0.446D-03-0.762D-02-0.697D-02 0.192D-01 0.134D-01
 Coeff-Com: -0.157D-01-0.924D-01-0.350D-01 0.478D+00 0.181D-01-0.920D+00
 Coeff-Com: -0.298D+00 0.185D+01
 Coeff:      0.300D-04-0.753D-04 0.164D-03-0.302D-03 0.191D-03 0.395D-04
 Coeff:      0.290D-03-0.446D-03-0.762D-02-0.697D-02 0.192D-01 0.134D-01
 Coeff:     -0.157D-01-0.924D-01-0.350D-01 0.478D+00 0.181D-01-0.920D+00
 Coeff:     -0.298D+00 0.185D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.72D-08 MaxDP=8.93D-06 DE=-8.37D-11 OVMax= 5.56D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  5.78D-08    CP:  1.00D+00  2.86D+00  2.73D-01
 E= -2747.60057454375     Delta-E=        0.000000000027 Rises=F Damp=F
 DIIS: error= 2.11D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.60057454403     IErMin=20 ErrMin= 2.11D-08
 ErrMax= 2.11D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-13 BMatP= 2.08D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.328D-05 0.346D-05 0.523D-04-0.752D-05-0.859D-04 0.405D-04
 Coeff-Com:  0.336D-03-0.730D-03-0.377D-02-0.210D-02 0.107D-01 0.571D-02
 Coeff-Com: -0.126D-01-0.517D-01 0.259D-01 0.226D+00-0.148D-01-0.470D+00
 Coeff-Com: -0.100D+00 0.139D+01
 Coeff:     -0.328D-05 0.346D-05 0.523D-04-0.752D-05-0.859D-04 0.405D-04
 Coeff:      0.336D-03-0.730D-03-0.377D-02-0.210D-02 0.107D-01 0.571D-02
 Coeff:     -0.126D-01-0.517D-01 0.259D-01 0.226D+00-0.148D-01-0.470D+00
 Coeff:     -0.100D+00 0.139D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.24D-08 MaxDP=1.33D-05 DE= 2.73D-11 OVMax= 2.43D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  4.27D-08    CP:  1.00D+00  3.00D+00 -8.01D-02  1.41D+00
 E= -2747.60057454372     Delta-E=        0.000000000021 Rises=F Damp=F
 DIIS: error= 6.37D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.60057454403     IErMin=20 ErrMin= 6.37D-09
 ErrMax= 6.37D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-13 BMatP= 4.82D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.445D-05 0.347D-04-0.218D-04-0.518D-04 0.609D-04 0.300D-03
 Coeff-Com: -0.147D-03-0.206D-02-0.232D-02 0.536D-02 0.448D-02 0.217D-02
 Coeff-Com: -0.204D-01-0.300D-01 0.896D-01 0.942D-01-0.153D+00-0.316D+00
 Coeff-Com:  0.517D+00 0.811D+00
 Coeff:     -0.445D-05 0.347D-04-0.218D-04-0.518D-04 0.609D-04 0.300D-03
 Coeff:     -0.147D-03-0.206D-02-0.232D-02 0.536D-02 0.448D-02 0.217D-02
 Coeff:     -0.204D-01-0.300D-01 0.896D-01 0.942D-01-0.153D+00-0.316D+00
 Coeff:      0.517D+00 0.811D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.35D-08 MaxDP=6.33D-06 DE= 2.09D-11 OVMax= 7.48D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  3.22D-09    CP:  1.00D+00  3.00D+00 -2.27D-01  1.52D+00  1.47D+00
 E= -2747.60057454381     Delta-E=       -0.000000000082 Rises=F Damp=F
 DIIS: error= 3.57D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -2747.60057454403     IErMin=20 ErrMin= 3.57D-09
 ErrMax= 3.57D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-14 BMatP= 1.55D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.234D-04-0.762D-05-0.279D-04-0.410D-04 0.355D-04 0.104D-02
 Coeff-Com:  0.128D-02-0.213D-02-0.255D-02 0.104D-02 0.107D-01 0.774D-02
 Coeff-Com: -0.526D-01-0.315D-01 0.983D-01 0.106D+00-0.171D+00-0.237D+00
 Coeff-Com:  0.286D+00 0.984D+00
 Coeff:      0.234D-04-0.762D-05-0.279D-04-0.410D-04 0.355D-04 0.104D-02
 Coeff:      0.128D-02-0.213D-02-0.255D-02 0.104D-02 0.107D-01 0.774D-02
 Coeff:     -0.526D-01-0.315D-01 0.983D-01 0.106D+00-0.171D+00-0.237D+00
 Coeff:      0.286D+00 0.984D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.84D-08 MaxDP=2.52D-06 DE=-8.19D-11 OVMax= 2.49D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  5.99D-09    CP:  1.00D+00  3.00D+00 -5.18D-01  1.64D+00  1.73D+00
                    CP:  1.03D+00
 E= -2747.60057454372     Delta-E=        0.000000000088 Rises=F Damp=F
 DIIS: error= 1.05D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=13 EnMin= -2747.60057454403     IErMin=20 ErrMin= 1.05D-09
 ErrMax= 1.05D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-15 BMatP= 5.70D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.894D-06 0.988D-06-0.198D-04-0.209D-04 0.391D-03 0.627D-03
 Coeff-Com: -0.648D-03-0.127D-02 0.959D-04 0.370D-02 0.395D-02-0.162D-01
 Coeff-Com: -0.165D-01 0.270D-01 0.461D-01-0.359D-01-0.110D+00 0.262D-01
 Coeff-Com:  0.295D+00 0.778D+00
 Coeff:      0.894D-06 0.988D-06-0.198D-04-0.209D-04 0.391D-03 0.627D-03
 Coeff:     -0.648D-03-0.127D-02 0.959D-04 0.370D-02 0.395D-02-0.162D-01
 Coeff:     -0.165D-01 0.270D-01 0.461D-01-0.359D-01-0.110D+00 0.262D-01
 Coeff:      0.295D+00 0.778D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.65D-09 MaxDP=5.69D-07 DE= 8.82D-11 OVMax= 2.67D-08

 Error on total polarization charges =  0.01471
 SCF Done:  E(UBHandHLYP) =  -2747.60057454     A.U. after   27 cycles
            NFock= 27  Conv=0.27D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739202682699D+03 PE=-9.645576314190D+03 EE= 2.589453908896D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Mon Jul 26 23:24:06 2021, MaxMem=  4294967296 cpu:      3840.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15917015D+03


 **** Warning!!: The largest beta MO coefficient is  0.14407216D+03

 Leave Link  801 at Mon Jul 26 23:24:06 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 23:24:07 2021, MaxMem=  4294967296 cpu:        10.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 23:24:07 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     266
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 23:28:36 2021, MaxMem=  4294967296 cpu:      4224.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.10D+02 2.88D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.04D+01 4.87D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.31D-01 2.00D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.55D-03 7.89D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 5.34D-05 7.69D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.55D-07 4.91D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.97D-09 6.70D-06.
     28 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 5.07D-11 5.61D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.76D-13 2.97D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.44D-15 2.85D-09.
      3 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.46D-15 3.63D-09.
      1 vectors produced by pass 11 Test12= 5.06D-14 1.15D-09 XBig12= 8.70D-16 3.32D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   624 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.22 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 23:46:18 2021, MaxMem=  4294967296 cpu:     16964.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     266
 Leave Link  701 at Mon Jul 26 23:46:29 2021, MaxMem=  4294967296 cpu:       164.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 23:46:29 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 23:50:06 2021, MaxMem=  4294967296 cpu:      3459.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.06351445D+00-3.84286715D+00-5.58878998D-01
 Polarizability= 1.67134611D+02-1.03183136D+00 1.62802795D+02
                -8.84519488D+00 2.57617771D+00 1.35710590D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000226174   -0.000317927    0.000031105
      2        6           0.000015976    0.000018470   -0.000028897
      3        6           0.000003443   -0.000108865    0.000013557
      4        1           0.000037054   -0.000046167    0.000090581
      5        1           0.000021196   -0.000010219    0.000028006
      6        1           0.000008373   -0.000076086   -0.000076991
      7        7           0.000232419    0.000169562   -0.000572259
      8        1           0.000063355   -0.000140402    0.000075956
      9        1           0.000081747    0.000016480    0.000094962
     10        1           0.000017230    0.000237586    0.000278389
     11        8          -0.000070806    0.000058973    0.000019607
     12        1           0.000109458    0.000053007   -0.000009832
     13        8          -0.000742301    0.000155872    0.000090362
     14        1          -0.000673096    0.000509757    0.000311396
     15        6           0.000410492    0.000169234   -0.000926829
     16        8          -0.002513000   -0.001139542    0.000722571
     17        1          -0.000822223   -0.000042219   -0.000161682
     18        1          -0.000000634    0.000096601   -0.000040520
     19        1           0.000056678   -0.000019176   -0.000043952
     20        6           0.001878914    0.000078460   -0.000774135
     21        1           0.000541166   -0.000690022    0.000072260
     22        7          -0.000230323    0.001600301   -0.000051400
     23        6           0.000564141   -0.000895535    0.000747755
     24        1          -0.000281647    0.000126477   -0.000016788
     25        8           0.000538485    0.000166379   -0.000037525
     26        1           0.000312957   -0.000063336    0.000026965
     27       29           0.000298552    0.000389610   -0.000238369
     28       17          -0.000083780   -0.000297274    0.000375709
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002513000 RMS     0.000516037
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jul 26 23:50:07 2021, MaxMem=  4294967296 cpu:         3.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.002210840 RMS     0.000400545
 Search for a local minimum.
 Step number  16 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .40054D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  3.88D-04 DEPred=-5.11D-04 R=-7.59D-01
 Trust test=-7.59D-01 RLast= 1.01D+00 DXMaxT set to 1.50D+00
 ITU= -1  0  0  0  1  1  1  1  1  0 -1  0  1  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.78327.
 Iteration  1 RMS(Cart)=  0.18176398 RMS(Int)=  0.01166203
 Iteration  2 RMS(Cart)=  0.02028620 RMS(Int)=  0.00035396
 Iteration  3 RMS(Cart)=  0.00013053 RMS(Int)=  0.00034727
 Iteration  4 RMS(Cart)=  0.00000002 RMS(Int)=  0.00034727
 ITry= 1 IFail=0 DXMaxC= 6.73D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85978   0.00014  -0.00019   0.00000  -0.00019   2.85959
    R2        2.47618  -0.00007  -0.00301   0.00000  -0.00301   2.47316
    R3        2.29156   0.00058   0.00232   0.00000   0.00232   2.29388
    R4        2.87733   0.00005  -0.00165   0.00000  -0.00165   2.87568
    R5        2.77893   0.00018   0.00217   0.00000   0.00217   2.78110
    R6        2.05566   0.00004   0.00008   0.00000   0.00008   2.05574
    R7        2.05013  -0.00009  -0.00039   0.00000  -0.00039   2.04974
    R8        2.04710   0.00002  -0.00007   0.00000  -0.00007   2.04703
    R9        2.05329  -0.00009  -0.00018   0.00000  -0.00018   2.05311
   R10        1.90955  -0.00011  -0.00009   0.00000  -0.00009   1.90946
   R11        1.91149   0.00020   0.00006   0.00000   0.00006   1.91154
   R12        3.81762   0.00000  -0.00134   0.00000  -0.00134   3.81628
   R13        1.81943  -0.00003   0.00025   0.00000   0.00025   1.81968
   R14        2.05276   0.00010   0.00011   0.00000   0.00011   2.05286
   R15        2.04894   0.00003   0.00028   0.00000   0.00028   2.04921
   R16        2.04712  -0.00001   0.00002   0.00000   0.00002   2.04714
   R17        2.87778   0.00015  -0.00348   0.00000  -0.00360   2.87417
   R18        4.04509   0.00040   0.00420   0.00000   0.00434   4.04943
   R19        2.31120  -0.00221  -0.00195   0.00000  -0.00242   2.30878
   R20        3.89070   0.00077   0.03942   0.00000   0.03924   3.92995
   R21        1.91057   0.00041   0.00123   0.00000   0.00123   1.91179
   R22        2.85022   0.00013   0.00366   0.00000   0.00340   2.85362
   R23        2.45610  -0.00036   0.00038   0.00000   0.00038   2.45648
   R24        1.90815   0.00008   0.00010   0.00000   0.00010   1.90826
   R25        2.78219  -0.00017  -0.00066   0.00000  -0.00038   2.78181
   R26        3.83134  -0.00022  -0.01284   0.00000  -0.01240   3.81894
   R27        2.05444  -0.00029   0.00293   0.00000   0.00282   2.05726
   R28        1.82133  -0.00018  -0.00015   0.00000  -0.00015   1.82118
   R29        4.31699  -0.00027  -0.00090   0.00000  -0.00090   4.31610
    A1        1.98344   0.00022   0.00141   0.00000   0.00141   1.98485
    A2        2.15148  -0.00044  -0.00137   0.00000  -0.00137   2.15011
    A3        2.14771   0.00022  -0.00022   0.00000  -0.00022   2.14750
    A4        1.97866   0.00046   0.00199   0.00000   0.00199   1.98065
    A5        1.88509  -0.00084   0.00368   0.00000   0.00368   1.88877
    A6        1.83499  -0.00003  -0.00560   0.00000  -0.00560   1.82938
    A7        1.97352   0.00042   0.00173   0.00000   0.00173   1.97525
    A8        1.90955  -0.00028  -0.00229   0.00000  -0.00229   1.90725
    A9        1.87424   0.00025  -0.00015   0.00000  -0.00016   1.87408
   A10        1.90869   0.00003  -0.00121   0.00000  -0.00121   1.90747
   A11        1.93018  -0.00002  -0.00091   0.00000  -0.00091   1.92926
   A12        1.93715   0.00010   0.00132   0.00000   0.00132   1.93848
   A13        1.89383  -0.00002   0.00038   0.00000   0.00038   1.89421
   A14        1.89737  -0.00005  -0.00012   0.00000  -0.00012   1.89725
   A15        1.89581  -0.00004   0.00055   0.00000   0.00055   1.89635
   A16        1.91034   0.00052  -0.00016   0.00000  -0.00016   1.91018
   A17        1.92422   0.00055   0.00132   0.00000   0.00132   1.92554
   A18        1.99604  -0.00181  -0.00628   0.00000  -0.00628   1.98976
   A19        1.84837  -0.00019  -0.00017   0.00000  -0.00017   1.84820
   A20        1.92829   0.00083   0.00673   0.00000   0.00673   1.93502
   A21        1.85020   0.00020  -0.00102   0.00000  -0.00102   1.84918
   A22        1.92190   0.00005   0.00273   0.00000   0.00273   1.92463
   A23        1.90465  -0.00046  -0.00536   0.00000  -0.00535   1.89930
   A24        1.89636  -0.00007   0.00059   0.00000   0.00060   1.89696
   A25        1.93086   0.00074   0.00573   0.00000   0.00573   1.93659
   A26        2.43042   0.00056   0.00609   0.00000   0.00611   2.43652
   A27        1.89554   0.00004  -0.00065   0.00000  -0.00065   1.89489
   A28        1.90784  -0.00011  -0.00206   0.00000  -0.00208   1.90576
   A29        1.65628  -0.00008  -0.01348   0.00000  -0.01345   1.64284
   A30        1.92809  -0.00016   0.00154   0.00000   0.00154   1.92962
   A31        1.62819   0.00002   0.01249   0.00000   0.01250   1.64069
   A32        1.99960  -0.00018  -0.01789   0.00000  -0.01687   1.98272
   A33        2.13844   0.00029  -0.00527   0.00000  -0.00459   2.13385
   A34        2.14136  -0.00015   0.00116   0.00000   0.00083   2.14219
   A35        2.00306  -0.00014   0.00372   0.00000   0.00339   2.00645
   A36        1.83804   0.00026   0.00488   0.00000   0.00518   1.84322
   A37        1.92931  -0.00024  -0.00355   0.00000  -0.00404   1.92527
   A38        1.82845   0.00072   0.03079   0.00000   0.03007   1.85852
   A39        1.93132   0.00008  -0.00496   0.00000  -0.00566   1.92566
   A40        1.93713  -0.00007  -0.00337   0.00000  -0.00398   1.93315
   A41        1.99089  -0.00065  -0.02058   0.00000  -0.01838   1.97251
   A42        1.96539   0.00021   0.01844   0.00000   0.01803   1.98343
   A43        1.98082  -0.00074   0.00093   0.00000   0.00043   1.98125
   A44        1.87781   0.00038  -0.00616   0.00000  -0.00513   1.87267
   A45        1.83751  -0.00022  -0.00882   0.00000  -0.00902   1.82849
   A46        1.89229   0.00005  -0.01012   0.00000  -0.01017   1.88212
   A47        1.93549   0.00025  -0.00083   0.00000  -0.00083   1.93466
   A48        1.56623   0.00038   0.01091   0.00000   0.01065   1.57688
   A49        1.64951   0.00020   0.00707   0.00000   0.00699   1.65650
   A50        1.40486   0.00012  -0.00600   0.00000  -0.00555   1.39932
   A51        2.77801   0.00015  -0.10438   0.00000  -0.10436   2.67366
   A52        1.64853  -0.00018   0.02261   0.00000   0.02040   1.66893
   A53        2.97109   0.00050   0.00491   0.00000   0.00510   2.97620
   A54        3.15146  -0.00139  -0.09042   0.00000  -0.09054   3.06092
    D1       -0.74986   0.00027   0.01916   0.00000   0.01916  -0.73071
    D2       -2.95097   0.00004   0.01258   0.00000   0.01259  -2.93839
    D3        1.33520   0.00015   0.01383   0.00000   0.01383   1.34903
    D4        2.42653   0.00032   0.02416   0.00000   0.02416   2.45069
    D5        0.22542   0.00009   0.01759   0.00000   0.01759   0.24301
    D6       -1.77159   0.00020   0.01883   0.00000   0.01883  -1.75276
    D7       -3.08819  -0.00008   0.00241   0.00000   0.00241  -3.08578
    D8        0.01869  -0.00015  -0.00261   0.00000  -0.00261   0.01608
    D9        3.13371   0.00013  -0.01284   0.00000  -0.01284   3.12087
   D10        1.04917   0.00015  -0.01198   0.00000  -0.01198   1.03719
   D11       -1.05623   0.00015  -0.01294   0.00000  -0.01294  -1.06917
   D12       -0.99616  -0.00031  -0.00488   0.00000  -0.00488  -1.00104
   D13       -3.08070  -0.00029  -0.00402   0.00000  -0.00402  -3.08472
   D14        1.09708  -0.00028  -0.00498   0.00000  -0.00498   1.09211
   D15        1.09185   0.00008  -0.00554   0.00000  -0.00554   1.08631
   D16       -0.99269   0.00010  -0.00468   0.00000  -0.00468  -0.99737
   D17       -3.09810   0.00010  -0.00564   0.00000  -0.00564  -3.10373
   D18       -2.69149   0.00040   0.02989   0.00000   0.02989  -2.66160
   D19        1.56523   0.00000   0.02943   0.00000   0.02943   1.59465
   D20       -0.51739   0.00057   0.03402   0.00000   0.03402  -0.48337
   D21        1.38757   0.00015   0.02319   0.00000   0.02319   1.41077
   D22       -0.63889  -0.00025   0.02273   0.00000   0.02273  -0.61616
   D23       -2.72151   0.00032   0.02733   0.00000   0.02733  -2.69418
   D24       -0.72060   0.00008   0.02509   0.00000   0.02510  -0.69551
   D25       -2.74707  -0.00032   0.02463   0.00000   0.02463  -2.72244
   D26        1.45350   0.00025   0.02923   0.00000   0.02923   1.48273
   D27       -1.11765   0.00007  -0.06142   0.00000  -0.06145  -1.17910
   D28        2.38028  -0.00021   0.04158   0.00000   0.04160   2.42188
   D29        1.04689   0.00006  -0.06104   0.00000  -0.06106   0.98583
   D30       -1.73837  -0.00022   0.04196   0.00000   0.04198  -1.69638
   D31        3.04177   0.00035  -0.05852   0.00000  -0.05854   2.98323
   D32        0.25652   0.00007   0.04448   0.00000   0.04450   0.30102
   D33       -1.05048  -0.00033  -0.03142   0.00000  -0.03174  -1.08222
   D34        1.08834  -0.00023  -0.02433   0.00000  -0.02402   1.06431
   D35        3.13491  -0.00014  -0.02703   0.00000  -0.02735   3.10757
   D36       -1.00945  -0.00004  -0.01994   0.00000  -0.01964  -1.02909
   D37        1.05009  -0.00003  -0.02588   0.00000  -0.02619   1.02390
   D38       -3.09428   0.00007  -0.01879   0.00000  -0.01848  -3.11275
   D39        0.00294  -0.00016   0.00304   0.00000   0.00278   0.00572
   D40       -3.10968  -0.00010   0.01624   0.00000   0.01614  -3.09355
   D41        3.07429  -0.00140  -0.18215   0.00000  -0.18207   2.89222
   D42       -0.07717  -0.00002  -0.09173   0.00000  -0.09152  -0.16870
   D43       -1.42745   0.00027  -0.18853   0.00000  -0.18951  -1.61696
   D44        2.30073  -0.00022   0.13440   0.00000   0.13449   2.43522
   D45        0.10502   0.00031   0.12495   0.00000   0.12520   0.23023
   D46       -1.91055   0.00019   0.14327   0.00000   0.14330  -1.76725
   D47       -0.86772  -0.00028   0.12212   0.00000   0.12207  -0.74564
   D48       -3.06342   0.00025   0.11267   0.00000   0.11279  -2.95063
   D49        1.20419   0.00013   0.13100   0.00000   0.13089   1.33508
   D50        0.01743  -0.00019  -0.00099   0.00000  -0.00104   0.01640
   D51       -3.09726  -0.00014   0.01149   0.00000   0.01154  -3.08572
   D52       -0.29155   0.00005  -0.18747   0.00000  -0.18724  -0.47879
   D53        1.89497   0.00010  -0.16761   0.00000  -0.16747   1.72749
   D54       -2.40917   0.00006  -0.18558   0.00000  -0.18529  -2.59445
   D55        1.73780   0.00027  -0.18661   0.00000  -0.18672   1.55107
   D56       -2.35887   0.00032  -0.16675   0.00000  -0.16696  -2.52583
   D57       -0.37982   0.00028  -0.18472   0.00000  -0.18477  -0.56459
   D58       -2.34643  -0.00027  -0.21064   0.00000  -0.21064  -2.55707
   D59       -0.15991  -0.00023  -0.19078   0.00000  -0.19087  -0.35079
   D60        1.81914  -0.00027  -0.20875   0.00000  -0.20868   1.61046
   D61       -1.97790   0.00028   0.15404   0.00000   0.15387  -1.82403
   D62        0.80819   0.00046   0.04291   0.00000   0.04280   0.85099
   D63        2.32995  -0.00037   0.13321   0.00000   0.13346   2.46342
   D64       -1.16714  -0.00019   0.02208   0.00000   0.02240  -1.14475
   D65        0.13405   0.00010   0.15823   0.00000   0.15841   0.29246
   D66        2.92013   0.00028   0.04711   0.00000   0.04734   2.96747
         Item               Value     Threshold  Converged?
 Maximum Force            0.002211     0.000450     NO 
 RMS     Force            0.000401     0.000300     NO 
 Maximum Displacement     0.673119     0.001800     NO 
 RMS     Displacement     0.187771     0.001200     NO 
 Predicted change in Energy=-9.463113D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 23:50:07 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.109438   -1.368597    0.531844
      2          6           0        2.275505   -1.108729   -0.949628
      3          6           0        3.723522   -1.156661   -1.415094
      4          1           0        3.761884   -0.983059   -2.485100
      5          1           0        4.157335   -2.127410   -1.208058
      6          1           0        4.319137   -0.396552   -0.917230
      7          7           0        1.605299    0.161237   -1.271963
      8          1           0        1.715350   -1.904327   -1.436120
      9          1           0        1.302538    0.146622   -2.235871
     10          1           0        2.257159    0.931192   -1.197991
     11          8           0        2.862132   -2.339161    0.983797
     12          1           0        2.681267   -2.494923    1.916678
     13          8           0        1.320478   -0.763645    1.228303
     14          1           0       -4.232031    0.322377    0.500720
     15          6           0       -3.844603   -0.288874    1.310892
     16          8           0       -1.022999   -0.987149   -0.794926
     17          1           0       -2.108581    1.488224    0.831342
     18          1           0       -4.021871    0.222487    2.250574
     19          1           0       -4.381663   -1.229590    1.323395
     20          6           0       -1.994608   -1.279676   -0.114421
     21          1           0       -1.286116    0.943463    2.104033
     22          7           0       -1.553481    0.708499    1.159038
     23          6           0       -2.351715   -0.528288    1.145821
     24          1           0       -2.460861   -2.750524   -1.177172
     25          8           0       -2.770449   -2.285015   -0.392172
     26          1           0       -1.997543   -1.162454    1.956727
     27         29           0        0.068972    0.614671   -0.042153
     28         17           0        0.590546    2.832909    0.112586
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.513232   0.000000
     3  C    2.537864   1.521746   0.000000
     4  H    3.461383   2.140745   1.084676   0.000000
     5  H    2.792299   2.155407   1.083241   1.759761   0.000000
     6  H    2.815574   2.164412   1.086458   1.764295   1.762563
     7  N    2.418319   1.471696   2.498842   2.726165   3.428538
     8  H    2.077304   1.087853   2.142943   2.477377   2.462736
     9  H    3.256873   2.043769   2.869387   2.717844   3.791765
    10  H    2.881524   2.055066   2.560563   2.754125   3.600807
    11  O    1.308741   2.365635   2.809800   3.831685   2.554724
    12  H    1.874397   3.209656   3.738710   4.777983   3.475315
    13  O    1.213870   2.403028   3.593972   4.449491   3.980385
    14  H    6.563124   6.819062   8.315572   8.632611   8.905214
    15  C    6.101091   6.575548   8.090771   8.529366   8.588150
    16  O    3.423154   3.304368   4.789865   5.074625   5.320408
    17  H    5.103216   5.397799   6.786407   7.181113   7.516226
    18  H    6.563424   7.188211   8.679302   9.190581   9.186052
    19  H    6.540663   7.035561   8.555622   8.993485   8.951470
    20  C    4.155570   4.354384   5.865484   6.232600   6.305640
    21  H    4.398544   5.120691   6.472345   7.089001   7.073285
    22  N    4.257309   4.733912   6.160498   6.662898   6.801392
    23  C    4.580936   5.112630   6.622812   7.125061   7.103919
    24  H    5.071301   5.018010   6.390900   6.599785   6.647536
    25  O    5.050438   5.211148   6.670174   6.981892   6.977442
    26  H    4.352020   5.168049   6.640768   7.275508   6.987813
    27  Cu   2.902814   2.943197   4.286995   4.707264   5.058958
    28  Cl   4.487255   4.416321   5.297736   5.600621   6.250667
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.793185   0.000000
     8  H    3.053251   2.074997   0.000000
     9  H    3.336723   1.010444   2.239733   0.000000
    10  H    2.468498   1.011545   2.896624   1.613706   0.000000
    11  O    3.083909   3.594450   2.712967   4.356341   3.977612
    12  H    3.888035   4.287228   3.538794   5.111000   4.649655
    13  O    3.705405   2.681018   2.925103   3.581816   3.104310
    14  H    8.697696   6.102688   6.639345   6.176673   6.735419
    15  C    8.463023   6.047741   6.408497   6.265959   6.709288
    16  O    5.376075   2.907629   2.958192   2.961399   3.821247
    17  H    6.922821   4.469641   5.592247   4.779480   4.846459
    18  H    8.943746   6.639055   7.143581   6.962994   7.198686
    19  H    9.023207   6.671881   6.726348   6.846348   7.422959
    20  C    6.425558   4.046661   3.987589   4.172056   4.913205
    21  H    6.507114   4.513259   5.445308   5.115746   4.843377
    22  N    6.326110   4.023326   4.924120   4.471908   4.486218
    23  C    6.983824   4.688185   5.010081   5.024431   5.372639
    24  H    7.181722   5.002099   4.268939   4.865951   5.984578
    25  O    7.355556   5.089730   4.621379   5.089333   6.022472
    26  H    6.981882   5.015682   5.084030   5.493823   5.695444
    27  Cu   4.455585   2.019489   3.316482   2.559913   2.494857
    28  Cl   5.039080   3.175614   5.109312   3.638450   2.848111
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.962934   0.000000
    13  O    2.217821   2.307148   0.000000
    14  H    7.592384   7.598409   5.704312   0.000000
    15  C    7.020752   6.915244   5.187512   1.086328   0.000000
    16  O    4.481745   4.831953   3.104077   3.700195   3.589359
    17  H    6.275357   6.323453   4.121521   2.444903   2.530181
    18  H    7.453607   7.240708   5.527946   1.765258   1.084397
    19  H    7.336146   7.199864   5.721937   1.762891   1.083299
    20  C    5.090827   5.240802   3.613723   2.819758   2.536865
    21  H    5.407264   5.253354   3.236580   3.410979   2.948488
    22  N    5.368107   5.363676   3.229806   2.785158   2.503408
    23  C    5.521749   5.458276   3.680652   2.162262   1.520948
    24  H    5.759623   6.006557   4.902298   3.923658   3.763633
    25  O    5.798465   5.924193   4.655770   3.119611   2.835280
    26  H    5.093886   4.865012   3.420368   3.052477   2.142865
    27  Cu   4.192784   4.508956   2.253903   4.344971   4.238300
    28  Cl   5.715716   6.000971   3.835729   5.450750   5.554459
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.154473   0.000000
    18  H    4.442017   2.697589   0.000000
    19  H    3.978276   3.577084   1.760011   0.000000
    20  C    1.221754   2.927238   3.458249   2.787087   0.000000
    21  H    3.492915   1.610266   2.832955   3.861861   3.219603
    22  N    2.640948   1.011678   2.742373   3.432465   2.401902
    23  C    2.396359   2.055318   2.138589   2.155005   1.510072
    24  H    2.307174   4.703745   4.798437   3.500794   1.873560
    25  O    2.213650   4.021490   3.851977   2.579360   1.299916
    26  H    2.924390   2.881825   2.470285   2.467720   2.074464
    27  Cu   2.079638   2.503562   4.705890   5.007411   2.802166
    28  Cl   4.244990   3.100012   5.714865   6.533974   4.862911
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.009806   0.000000
    23  C    2.054197   1.472072   0.000000
    24  H    5.078570   4.271541   3.216604   0.000000
    25  O    4.342505   3.584465   2.372097   0.963727   0.000000
    26  H    2.227715   2.081818   1.088656   3.543720   2.715667
    27  Cu   2.559391   2.020895   2.928713   4.360374   4.073451
    28  Cl   3.325316   3.194531   4.584989   6.492248   6.143632
                   26         27         28
    26  H    0.000000
    27  Cu   3.379967   0.000000
    28  Cl   5.105094   2.283980   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 8.78D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.952964   -1.059359    0.870869
      2          6           0        2.391056   -0.810267   -0.555981
      3          6           0        3.902439   -0.762215   -0.726631
      4          1           0        4.140009   -0.602147   -1.772796
      5          1           0        4.350442   -1.696577   -0.410923
      6          1           0        4.335820    0.045503   -0.143396
      7          7           0        1.714729    0.404052   -1.039614
      8          1           0        1.992469   -1.650697   -1.120099
      9          1           0        1.610247    0.353762   -2.043382
     10          1           0        2.286296    1.219322   -0.861092
     11          8           0        2.664375   -1.967296    1.489211
     12          1           0        2.313372   -2.121705    2.372498
     13          8           0        1.003322   -0.501686    1.381418
     14          1           0       -4.355392    0.176808   -0.452433
     15          6           0       -4.095994   -0.393386    0.435091
     16          8           0       -0.873512   -0.920738   -1.055215
     17          1           0       -2.421781    1.495122    0.255200
     18          1           0       -4.489281    0.117929    1.306755
     19          1           0       -4.561013   -1.369547    0.368720
     20          6           0       -1.938820   -1.271380   -0.570598
     21          1           0       -1.832831    1.028937    1.679547
     22          7           0       -1.891754    0.761668    0.707538
     23          6           0       -2.587379   -0.528694    0.573126
     24          1           0       -2.086603   -2.787133   -1.661873
     25          8           0       -2.575649   -2.333220   -0.966483
     26          1           0       -2.359124   -1.124092    1.455494
     27         29           0       -0.061210    0.765456   -0.148681
     28         17           0        0.270455    3.017151    0.042197
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6420278      0.3902454      0.2921901
 Leave Link  202 at Mon Jul 26 23:50:07 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1571.6481600238 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2193
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.19D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     144
 GePol: Fraction of low-weight points (<1% of avg)   =       6.57%
 GePol: Cavity surface area                          =    296.479 Ang**2
 GePol: Cavity volume                                =    305.682 Ang**3
 Leave Link  301 at Mon Jul 26 23:50:07 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.96D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.51D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 23:50:08 2021, MaxMem=  4294967296 cpu:         9.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 23:50:08 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30269.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999971    0.006414   -0.001296   -0.003876 Ang=   0.87 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999741   -0.018987    0.005568    0.011246 Ang=  -2.61 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 2.17D-01
 Max alpha theta=  7.136 degrees.
 Max  beta theta=  7.124 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Leave Link  401 at Mon Jul 26 23:50:10 2021, MaxMem=  4294967296 cpu:        32.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14427747.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.33D-15 for   2169.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.86D-15 for   1958     29.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.55D-15 for   2169.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.15D-13 for   1921   1256.
 E= -2747.60084889743    
 DIIS: error= 1.84D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.60084889743     IErMin= 1 ErrMin= 1.84D-03
 ErrMax= 1.84D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-03 BMatP= 4.40D-03
 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.84D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   102.731 Goal=   None    Shift=    0.000
 Gap=   228.487 Goal=   None    Shift=    0.000
 GapD=  102.731 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=8.99D-04 MaxDP=1.33D-01              OVMax= 3.70D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.23D-04    CP:  1.01D+00
 E= -2747.60101917726     Delta-E=       -0.000170279832 Rises=F Damp=F
 DIIS: error= 1.33D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.60101917726     IErMin= 2 ErrMin= 1.33D-04
 ErrMax= 1.33D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-05 BMatP= 4.40D-03
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03
 Coeff-Com:  0.123D-01 0.988D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.122D-01 0.988D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.46D-05 MaxDP=6.04D-03 DE=-1.70D-04 OVMax= 1.49D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  8.34D-05    CP:  1.01D+00  1.02D+00
 E= -2747.60101463902     Delta-E=        0.000004538233 Rises=F Damp=F
 DIIS: error= 1.69D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -2747.60101917726     IErMin= 2 ErrMin= 1.33D-04
 ErrMax= 1.69D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.71D-05 BMatP= 5.33D-05
 IDIUse=3 WtCom= 4.35D-01 WtEn= 5.65D-01
 Coeff-Com: -0.406D-02 0.564D+00 0.440D+00
 Coeff-En:   0.000D+00 0.585D+00 0.415D+00
 Coeff:     -0.177D-02 0.576D+00 0.426D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.11D-05 MaxDP=6.15D-03 DE= 4.54D-06 OVMax= 9.32D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.82D-05    CP:  1.01D+00  1.04D+00  5.59D-01
 E= -2747.60103002976     Delta-E=       -0.000015390739 Rises=F Damp=F
 DIIS: error= 6.54D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.60103002976     IErMin= 4 ErrMin= 6.54D-06
 ErrMax= 6.54D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-07 BMatP= 5.33D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.118D-02 0.771D-01 0.653D-01 0.859D+00
 Coeff:     -0.118D-02 0.771D-01 0.653D-01 0.859D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.36D-06 MaxDP=1.13D-03 DE=-1.54D-05 OVMax= 6.64D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  8.59D-06    CP:  1.01D+00  1.04D+00  5.97D-01  1.04D+00
 E= -2747.60103009690     Delta-E=       -0.000000067134 Rises=F Damp=F
 DIIS: error= 4.31D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.60103009690     IErMin= 5 ErrMin= 4.31D-06
 ErrMax= 4.31D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-07 BMatP= 2.87D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.163D-04-0.422D-01-0.285D-01 0.415D+00 0.655D+00
 Coeff:      0.163D-04-0.422D-01-0.285D-01 0.415D+00 0.655D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.44D-06 MaxDP=1.06D-03 DE=-6.71D-08 OVMax= 4.60D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.59D-06    CP:  1.01D+00  1.04D+00  5.96D-01  1.19D+00  6.43D-01
 E= -2747.60103013455     Delta-E=       -0.000000037649 Rises=F Damp=F
 DIIS: error= 4.10D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.60103013455     IErMin= 6 ErrMin= 4.10D-06
 ErrMax= 4.10D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-08 BMatP= 1.53D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.719D-04-0.226D-01-0.153D-01 0.129D+00 0.282D+00 0.627D+00
 Coeff:      0.719D-04-0.226D-01-0.153D-01 0.129D+00 0.282D+00 0.627D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.40D-06 MaxDP=3.31D-04 DE=-3.76D-08 OVMax= 3.21D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.07D-06    CP:  1.01D+00  1.04D+00  6.01D-01  1.18D+00  8.71D-01
                    CP:  1.03D+00
 E= -2747.60103014422     Delta-E=       -0.000000009669 Rises=F Damp=F
 DIIS: error= 3.60D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.60103014422     IErMin= 7 ErrMin= 3.60D-06
 ErrMax= 3.60D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.35D-09 BMatP= 1.67D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.261D-04 0.257D-02 0.223D-02-0.668D-01-0.702D-01 0.270D+00
 Coeff-Com:  0.863D+00
 Coeff:      0.261D-04 0.257D-02 0.223D-02-0.668D-01-0.702D-01 0.270D+00
 Coeff:      0.863D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.31D-06 MaxDP=3.55D-04 DE=-9.67D-09 OVMax= 4.85D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.78D-07    CP:  1.01D+00  1.04D+00  6.01D-01  1.21D+00  8.74D-01
                    CP:  1.55D+00  1.50D+00
 E= -2747.60103015577     Delta-E=       -0.000000011558 Rises=F Damp=F
 DIIS: error= 3.35D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.60103015577     IErMin= 8 ErrMin= 3.35D-06
 ErrMax= 3.35D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-09 BMatP= 8.35D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.371D-04 0.154D-01 0.108D-01-0.103D+00-0.203D+00-0.325D+00
 Coeff-Com:  0.267D+00 0.134D+01
 Coeff:     -0.371D-04 0.154D-01 0.108D-01-0.103D+00-0.203D+00-0.325D+00
 Coeff:      0.267D+00 0.134D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.32D-06 MaxDP=3.76D-04 DE=-1.16D-08 OVMax= 8.29D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.78D-07    CP:  1.01D+00  1.04D+00  6.03D-01  1.23D+00  1.07D+00
                    CP:  2.18D+00  2.82D+00  2.27D+00
 E= -2747.60103017203     Delta-E=       -0.000000016257 Rises=F Damp=F
 DIIS: error= 2.55D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.60103017203     IErMin= 9 ErrMin= 2.55D-06
 ErrMax= 2.55D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-09 BMatP= 5.39D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.445D-04 0.245D-02 0.720D-03 0.401D-01 0.659D-02-0.393D+00
 Coeff-Com: -0.916D+00 0.403D+00 0.186D+01
 Coeff:     -0.445D-04 0.245D-02 0.720D-03 0.401D-01 0.659D-02-0.393D+00
 Coeff:     -0.916D+00 0.403D+00 0.186D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.35D-06 MaxDP=7.69D-04 DE=-1.63D-08 OVMax= 1.52D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.74D-06    CP:  1.01D+00  1.04D+00  6.05D-01  1.29D+00  1.29D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.52D+00
 E= -2747.60103019071     Delta-E=       -0.000000018680 Rises=F Damp=F
 DIIS: error= 1.21D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.60103019071     IErMin=10 ErrMin= 1.21D-06
 ErrMax= 1.21D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.33D-10 BMatP= 3.22D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.925D-05-0.777D-02-0.613D-02 0.664D-01 0.110D+00 0.849D-01
 Coeff-Com: -0.386D+00-0.664D+00 0.500D+00 0.130D+01
 Coeff:      0.925D-05-0.777D-02-0.613D-02 0.664D-01 0.110D+00 0.849D-01
 Coeff:     -0.386D+00-0.664D+00 0.500D+00 0.130D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.36D-06 MaxDP=4.87D-04 DE=-1.87D-08 OVMax= 1.05D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.23D-06    CP:  1.01D+00  1.04D+00  6.06D-01  1.33D+00  1.46D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.99D+00
 E= -2747.60103019543     Delta-E=       -0.000000004719 Rises=F Damp=F
 DIIS: error= 2.54D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.60103019543     IErMin=11 ErrMin= 2.54D-07
 ErrMax= 2.54D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-10 BMatP= 8.33D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.871D-05-0.337D-02-0.258D-02 0.213D-01 0.436D-01 0.784D-01
 Coeff-Com: -0.248D-01-0.325D+00-0.183D-01 0.497D+00 0.733D+00
 Coeff:      0.871D-05-0.337D-02-0.258D-02 0.213D-01 0.436D-01 0.784D-01
 Coeff:     -0.248D-01-0.325D+00-0.183D-01 0.497D+00 0.733D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.32D-07 MaxDP=5.89D-05 DE=-4.72D-09 OVMax= 1.26D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  8.03D-08    CP:  1.01D+00  1.04D+00  6.06D-01  1.34D+00  1.47D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.11D+00
                    CP:  1.12D+00
 E= -2747.60103019550     Delta-E=       -0.000000000071 Rises=F Damp=F
 DIIS: error= 1.51D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.60103019550     IErMin=12 ErrMin= 1.51D-07
 ErrMax= 1.51D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-11 BMatP= 1.25D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.795D-06 0.723D-03 0.555D-03-0.886D-02-0.119D-01 0.388D-02
 Coeff-Com:  0.836D-01 0.379D-01-0.113D+00-0.130D+00 0.247D+00 0.890D+00
 Coeff:      0.795D-06 0.723D-03 0.555D-03-0.886D-02-0.119D-01 0.388D-02
 Coeff:      0.836D-01 0.379D-01-0.113D+00-0.130D+00 0.247D+00 0.890D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.98D-07 MaxDP=2.19D-05 DE=-7.09D-11 OVMax= 4.21D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.12D-08    CP:  1.01D+00  1.04D+00  6.07D-01  1.34D+00  1.48D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.15D+00
                    CP:  1.17D+00  1.40D+00
 E= -2747.60103019561     Delta-E=       -0.000000000112 Rises=F Damp=F
 DIIS: error= 1.38D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.60103019561     IErMin=13 ErrMin= 1.38D-07
 ErrMax= 1.38D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-11 BMatP= 3.22D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.131D-05 0.916D-03 0.700D-03-0.729D-02-0.125D-01-0.109D-01
 Coeff-Com:  0.397D-01 0.738D-01-0.455D-01-0.146D+00-0.362D-01 0.359D+00
 Coeff-Com:  0.784D+00
 Coeff:     -0.131D-05 0.916D-03 0.700D-03-0.729D-02-0.125D-01-0.109D-01
 Coeff:      0.397D-01 0.738D-01-0.455D-01-0.146D+00-0.362D-01 0.359D+00
 Coeff:      0.784D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.12D-07 MaxDP=1.64D-05 DE=-1.12D-10 OVMax= 2.60D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.81D-08    CP:  1.01D+00  1.04D+00  6.07D-01  1.34D+00  1.48D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.17D+00
                    CP:  1.19D+00  1.64D+00  1.51D+00
 E= -2747.60103019558     Delta-E=        0.000000000034 Rises=F Damp=F
 DIIS: error= 1.21D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=13 EnMin= -2747.60103019561     IErMin=14 ErrMin= 1.21D-07
 ErrMax= 1.21D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-11 BMatP= 1.63D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.507D-06-0.513D-03-0.397D-03 0.613D-02 0.834D-02-0.308D-02
 Coeff-Com: -0.588D-01-0.287D-01 0.800D-01 0.951D-01-0.155D+00-0.612D+00
 Coeff-Com:  0.124D-02 0.167D+01
 Coeff:     -0.507D-06-0.513D-03-0.397D-03 0.613D-02 0.834D-02-0.308D-02
 Coeff:     -0.588D-01-0.287D-01 0.800D-01 0.951D-01-0.155D+00-0.612D+00
 Coeff:      0.124D-02 0.167D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.78D-07 MaxDP=3.15D-05 DE= 3.37D-11 OVMax= 6.15D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.98D-08    CP:  1.01D+00  1.04D+00  6.06D-01  1.34D+00  1.48D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.19D+00
                    CP:  1.22D+00  1.90D+00  2.65D+00  2.11D+00
 E= -2747.60103019566     Delta-E=       -0.000000000085 Rises=F Damp=F
 DIIS: error= 9.08D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.60103019566     IErMin=15 ErrMin= 9.08D-08
 ErrMax= 9.08D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-12 BMatP= 1.04D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.123D-05-0.110D-02-0.828D-03 0.926D-02 0.156D-01 0.975D-02
 Coeff-Com: -0.540D-01-0.847D-01 0.666D-01 0.175D+00-0.281D-02-0.559D+00
 Coeff-Com: -0.774D+00 0.474D+00 0.173D+01
 Coeff:      0.123D-05-0.110D-02-0.828D-03 0.926D-02 0.156D-01 0.975D-02
 Coeff:     -0.540D-01-0.847D-01 0.666D-01 0.175D+00-0.281D-02-0.559D+00
 Coeff:     -0.774D+00 0.474D+00 0.173D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.25D-07 MaxDP=3.75D-05 DE=-8.46D-11 OVMax= 9.81D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.93D-08    CP:  1.01D+00  1.04D+00  6.07D-01  1.34D+00  1.48D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.22D+00
                    CP:  1.27D+00  2.28D+00  3.00D+00  3.00D+00  2.33D+00
 E= -2747.60103019571     Delta-E=       -0.000000000044 Rises=F Damp=F
 DIIS: error= 4.22D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.60103019571     IErMin=16 ErrMin= 4.22D-08
 ErrMax= 4.22D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-12 BMatP= 5.96D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.585D-06-0.728D-04-0.465D-04-0.257D-03 0.552D-03 0.444D-02
 Coeff-Com:  0.119D-01-0.111D-01-0.191D-01 0.725D-02 0.784D-01 0.131D+00
 Coeff-Com: -0.236D+00-0.679D+00 0.529D+00 0.118D+01
 Coeff:      0.585D-06-0.728D-04-0.465D-04-0.257D-03 0.552D-03 0.444D-02
 Coeff:      0.119D-01-0.111D-01-0.191D-01 0.725D-02 0.784D-01 0.131D+00
 Coeff:     -0.236D+00-0.679D+00 0.529D+00 0.118D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.54D-07 MaxDP=2.61D-05 DE=-4.37D-11 OVMax= 5.86D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.08D-08    CP:  1.01D+00  1.04D+00  6.07D-01  1.35D+00  1.47D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.24D+00
                    CP:  1.30D+00  2.44D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.83D+00
 E= -2747.60103019577     Delta-E=       -0.000000000065 Rises=F Damp=F
 DIIS: error= 1.44D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.60103019577     IErMin=17 ErrMin= 1.44D-08
 ErrMax= 1.44D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-13 BMatP= 1.81D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.320D-06 0.328D-03 0.239D-03-0.280D-02-0.470D-02-0.238D-02
 Coeff-Com:  0.168D-01 0.252D-01-0.214D-01-0.529D-01 0.417D-02 0.180D+00
 Coeff-Com:  0.216D+00-0.166D+00-0.515D+00 0.832D-01 0.124D+01
 Coeff:     -0.320D-06 0.328D-03 0.239D-03-0.280D-02-0.470D-02-0.238D-02
 Coeff:      0.168D-01 0.252D-01-0.214D-01-0.529D-01 0.417D-02 0.180D+00
 Coeff:      0.216D+00-0.166D+00-0.515D+00 0.832D-01 0.124D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.37D-08 MaxDP=8.88D-06 DE=-6.46D-11 OVMax= 2.11D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.15D-08    CP:  1.01D+00  1.04D+00  6.06D-01  1.35D+00  1.47D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.25D+00
                    CP:  1.31D+00  2.50D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.08D+00  1.47D+00
 E= -2747.60103019570     Delta-E=        0.000000000077 Rises=F Damp=F
 DIIS: error= 4.27D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2747.60103019577     IErMin=18 ErrMin= 4.27D-09
 ErrMax= 4.27D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-14 BMatP= 3.17D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.471D-07-0.205D-04-0.193D-04 0.296D-03 0.375D-03-0.398D-03
 Coeff-Com: -0.255D-02-0.160D-02 0.456D-02 0.399D-02-0.102D-01-0.308D-01
 Coeff-Com:  0.995D-03 0.106D+00-0.200D-01-0.148D+00-0.128D+00 0.123D+01
 Coeff:     -0.471D-07-0.205D-04-0.193D-04 0.296D-03 0.375D-03-0.398D-03
 Coeff:     -0.255D-02-0.160D-02 0.456D-02 0.399D-02-0.102D-01-0.308D-01
 Coeff:      0.995D-03 0.106D+00-0.200D-01-0.148D+00-0.128D+00 0.123D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.43D-09 MaxDP=6.87D-07 DE= 7.73D-11 OVMax= 3.11D-07

 Error on total polarization charges =  0.01487
 SCF Done:  E(UBHandHLYP) =  -2747.60103020     A.U. after   18 cycles
            NFock= 18  Conv=0.44D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739201361963D+03 PE=-9.650159069526D+03 EE= 2.591708517344D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Mon Jul 26 23:52:53 2021, MaxMem=  4294967296 cpu:      2570.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14518509D+03


 **** Warning!!: The largest beta MO coefficient is  0.14277832D+03

 Leave Link  801 at Mon Jul 26 23:52:53 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 23:52:54 2021, MaxMem=  4294967296 cpu:        11.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 23:52:54 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     270
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 23:57:22 2021, MaxMem=  4294967296 cpu:      4257.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.10D+02 2.86D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.02D+01 5.29D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.34D-01 2.02D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.58D-03 8.81D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 5.55D-05 7.41D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.53D-07 4.65D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.87D-09 4.48D-06.
     29 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 5.15D-11 5.99D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.70D-13 2.83D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.84D-15 3.83D-09.
      3 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 5.70D-15 1.04D-08.
      1 vectors produced by pass 11 Test12= 5.06D-14 1.15D-09 XBig12= 7.78D-16 2.29D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.60D-14
 Solved reduced A of dimension   626 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.30 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 27 00:15:18 2021, MaxMem=  4294967296 cpu:     17164.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     270
 Leave Link  701 at Tue Jul 27 00:15:28 2021, MaxMem=  4294967296 cpu:       159.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 27 00:15:28 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 27 00:19:04 2021, MaxMem=  4294967296 cpu:      3430.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-8.94810079D-01-3.90617933D+00-4.72636811D-01
 Polarizability= 1.66341543D+02 1.85871891D-01 1.62530717D+02
                -9.29736372D+00 2.22739823D+00 1.37025722D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000010057   -0.000055579   -0.000051101
      2        6          -0.000171806   -0.000057014   -0.000018337
      3        6           0.000153614    0.000052317   -0.000109635
      4        1           0.000050902   -0.000011363   -0.000005019
      5        1           0.000062803    0.000013034   -0.000019451
      6        1           0.000017049   -0.000045899    0.000002635
      7        7           0.000077977   -0.000014186   -0.000008799
      8        1          -0.000049516   -0.000070096   -0.000047676
      9        1           0.000002485    0.000036632    0.000117883
     10        1           0.000091799    0.000035344    0.000108544
     11        8          -0.000027970   -0.000002168    0.000095646
     12        1          -0.000003807    0.000013205    0.000017559
     13        8          -0.000139386    0.000174729   -0.000077787
     14        1          -0.000092469   -0.000056382    0.000028980
     15        6          -0.000140301    0.000095638   -0.000228141
     16        8          -0.001137532   -0.000459130    0.000552936
     17        1          -0.000118362   -0.000091081   -0.000089570
     18        1          -0.000053585   -0.000011824   -0.000043994
     19        1          -0.000006321   -0.000026668    0.000032196
     20        6           0.000656015   -0.000067992   -0.000133256
     21        1           0.000125207   -0.000266300    0.000157367
     22        7           0.000126493    0.000439558    0.000183258
     23        6           0.000210369   -0.000132089   -0.000094825
     24        1          -0.000006885    0.000009895   -0.000038070
     25        8           0.000080231    0.000076681    0.000082146
     26        1           0.000029384    0.000205386   -0.000153134
     27       29           0.000518355    0.000395047   -0.000622920
     28       17          -0.000244685   -0.000179695    0.000362564
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001137532 RMS     0.000222224
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 27 00:19:04 2021, MaxMem=  4294967296 cpu:         2.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000791653 RMS     0.000167410
 Search for a local minimum.
 Step number  17 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .16741D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  0  0  0  1  1  1  1  1  0 -1  0  1  0  1  0
     Eigenvalues ---    0.00100   0.00215   0.00295   0.00330   0.00359
     Eigenvalues ---    0.00429   0.00443   0.01207   0.01396   0.01980
     Eigenvalues ---    0.02032   0.02333   0.02843   0.02901   0.03248
     Eigenvalues ---    0.03435   0.03887   0.03929   0.04109   0.04472
     Eigenvalues ---    0.04616   0.04638   0.04799   0.04897   0.05434
     Eigenvalues ---    0.05517   0.05839   0.06055   0.06071   0.07010
     Eigenvalues ---    0.07116   0.07331   0.08197   0.08758   0.09268
     Eigenvalues ---    0.09425   0.09825   0.10373   0.11250   0.11854
     Eigenvalues ---    0.13044   0.13409   0.14319   0.15606   0.15903
     Eigenvalues ---    0.15967   0.16190   0.17023   0.18223   0.20139
     Eigenvalues ---    0.24775   0.25083   0.26007   0.26261   0.30541
     Eigenvalues ---    0.31527   0.32479   0.34268   0.34406   0.35957
     Eigenvalues ---    0.36051   0.36283   0.36422   0.36581   0.36843
     Eigenvalues ---    0.37191   0.37369   0.47143   0.47250   0.47673
     Eigenvalues ---    0.47914   0.49925   0.51250   0.55147   0.55261
     Eigenvalues ---    0.76682   0.81467   0.89053
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    17   16
 RFO step:  Lambda=-1.23024439D-05.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  4.56D-04 SmlDif=  1.00D-05
 RMS Error=  0.7521279655D-03 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.88738    0.11262
 Iteration  1 RMS(Cart)=  0.03500962 RMS(Int)=  0.00048247
 Iteration  2 RMS(Cart)=  0.00085006 RMS(Int)=  0.00010198
 Iteration  3 RMS(Cart)=  0.00000035 RMS(Int)=  0.00010198
 ITry= 1 IFail=0 DXMaxC= 1.32D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85959  -0.00002   0.00002   0.00038   0.00040   2.85999
    R2        2.47316   0.00001   0.00034   0.00007   0.00041   2.47357
    R3        2.29388   0.00013  -0.00026  -0.00005  -0.00031   2.29357
    R4        2.87568   0.00031   0.00019   0.00069   0.00088   2.87656
    R5        2.78110  -0.00010  -0.00024   0.00054   0.00030   2.78140
    R6        2.05574   0.00010  -0.00001   0.00009   0.00008   2.05583
    R7        2.04974   0.00001   0.00004  -0.00005   0.00000   2.04974
    R8        2.04703   0.00001   0.00001   0.00007   0.00008   2.04711
    R9        2.05311  -0.00003   0.00002  -0.00011  -0.00009   2.05302
   R10        1.90946  -0.00011   0.00001  -0.00012  -0.00011   1.90935
   R11        1.91154   0.00009  -0.00001   0.00026   0.00026   1.91180
   R12        3.81628   0.00004   0.00015   0.00003   0.00018   3.81646
   R13        1.81968   0.00002  -0.00003   0.00001  -0.00002   1.81967
   R14        2.05286  -0.00002  -0.00001  -0.00006  -0.00007   2.05279
   R15        2.04921  -0.00003  -0.00003  -0.00003  -0.00007   2.04915
   R16        2.04714   0.00002   0.00000   0.00004   0.00004   2.04718
   R17        2.87417   0.00018   0.00041   0.00142   0.00179   2.87596
   R18        4.04943   0.00009  -0.00049   0.00205   0.00160   4.05103
   R19        2.30878  -0.00079   0.00027  -0.00152  -0.00135   2.30743
   R20        3.92995   0.00042  -0.00442   0.00550   0.00098   3.93093
   R21        1.91179   0.00002  -0.00014  -0.00019  -0.00033   1.91147
   R22        2.85362  -0.00018  -0.00038  -0.00071  -0.00108   2.85254
   R23        2.45648  -0.00012  -0.00004   0.00039   0.00035   2.45683
   R24        1.90826   0.00012  -0.00001   0.00005   0.00004   1.90830
   R25        2.78181   0.00001   0.00004   0.00022   0.00039   2.78220
   R26        3.81894  -0.00003   0.00140   0.00197   0.00343   3.82237
   R27        2.05726  -0.00029  -0.00032  -0.00073  -0.00108   2.05618
   R28        1.82118   0.00002   0.00002  -0.00004  -0.00002   1.82116
   R29        4.31610  -0.00021   0.00010  -0.00446  -0.00436   4.31173
    A1        1.98485   0.00036  -0.00016   0.00065   0.00049   1.98534
    A2        2.15011  -0.00040   0.00015  -0.00058  -0.00043   2.14968
    A3        2.14750   0.00005   0.00002  -0.00004  -0.00002   2.14748
    A4        1.98065   0.00034  -0.00022   0.00018  -0.00004   1.98061
    A5        1.88877  -0.00060  -0.00041  -0.00095  -0.00137   1.88740
    A6        1.82938   0.00006   0.00063   0.00049   0.00112   1.83050
    A7        1.97525   0.00023  -0.00020   0.00025   0.00006   1.97531
    A8        1.90725  -0.00014   0.00026   0.00021   0.00047   1.90773
    A9        1.87408   0.00008   0.00002  -0.00018  -0.00016   1.87392
   A10        1.90747   0.00006   0.00014   0.00050   0.00064   1.90811
   A11        1.92926   0.00007   0.00010   0.00001   0.00011   1.92938
   A12        1.93848   0.00002  -0.00015   0.00016   0.00001   1.93849
   A13        1.89421  -0.00006  -0.00004  -0.00030  -0.00034   1.89387
   A14        1.89725  -0.00003   0.00001   0.00003   0.00004   1.89729
   A15        1.89635  -0.00006  -0.00006  -0.00042  -0.00048   1.89588
   A16        1.91018   0.00016   0.00002   0.00010   0.00012   1.91030
   A17        1.92554   0.00016  -0.00015  -0.00059  -0.00074   1.92480
   A18        1.98976  -0.00059   0.00071  -0.00144  -0.00073   1.98903
   A19        1.84820  -0.00005   0.00002   0.00015   0.00017   1.84837
   A20        1.93502   0.00022  -0.00076   0.00278   0.00202   1.93704
   A21        1.84918   0.00014   0.00011  -0.00094  -0.00083   1.84836
   A22        1.92463  -0.00002  -0.00031  -0.00027  -0.00058   1.92404
   A23        1.89930  -0.00004   0.00060  -0.00063  -0.00003   1.89927
   A24        1.89696  -0.00004  -0.00007   0.00004  -0.00003   1.89694
   A25        1.93659   0.00014  -0.00064   0.00088   0.00024   1.93683
   A26        2.43652   0.00003  -0.00069   0.00019  -0.00050   2.43602
   A27        1.89489  -0.00003   0.00007  -0.00023  -0.00016   1.89473
   A28        1.90576   0.00002   0.00023   0.00014   0.00037   1.90612
   A29        1.64284   0.00008   0.00151   0.00157   0.00309   1.64593
   A30        1.92962  -0.00005  -0.00017  -0.00023  -0.00040   1.92922
   A31        1.64069   0.00000  -0.00141  -0.00097  -0.00237   1.63832
   A32        1.98272   0.00003   0.00190  -0.00006   0.00196   1.98469
   A33        2.13385   0.00007   0.00052   0.00165   0.00235   2.13620
   A34        2.14219  -0.00001  -0.00009  -0.00017  -0.00036   2.14183
   A35        2.00645  -0.00006  -0.00038  -0.00133  -0.00181   2.00464
   A36        1.84322   0.00011  -0.00058   0.00284   0.00232   1.84554
   A37        1.92527   0.00000   0.00045  -0.00048  -0.00012   1.92515
   A38        1.85852   0.00005  -0.00339   0.00335  -0.00021   1.85831
   A39        1.92566  -0.00010   0.00064  -0.00070  -0.00023   1.92543
   A40        1.93315   0.00012   0.00045  -0.00707  -0.00673   1.92642
   A41        1.97251  -0.00016   0.00207   0.00225   0.00481   1.97732
   A42        1.98343  -0.00023  -0.00203  -0.00419  -0.00633   1.97710
   A43        1.98125   0.00014  -0.00005  -0.00125  -0.00145   1.97980
   A44        1.87267   0.00015   0.00058   0.00181   0.00268   1.87535
   A45        1.82849   0.00000   0.00102   0.00235   0.00329   1.83177
   A46        1.88212  -0.00017   0.00115   0.00081   0.00193   1.88405
   A47        1.93466   0.00000   0.00009   0.00009   0.00019   1.93484
   A48        1.57688   0.00018  -0.00120   0.00594   0.00428   1.58116
   A49        1.65650   0.00024  -0.00079   0.00648   0.00504   1.66154
   A50        1.39932  -0.00009   0.00062  -0.00118  -0.00022   1.39909
   A51        2.67366   0.00012   0.01175   0.02300   0.03460   2.70825
   A52        1.66893  -0.00020  -0.00230  -0.00820  -0.01061   1.65832
   A53        2.97620   0.00009  -0.00057   0.00476   0.00405   2.98025
   A54        3.06092  -0.00027   0.01020  -0.00565   0.00442   3.06534
    D1       -0.73071   0.00002  -0.00216   0.00231   0.00015  -0.73055
    D2       -2.93839  -0.00007  -0.00142   0.00259   0.00117  -2.93721
    D3        1.34903   0.00007  -0.00156   0.00298   0.00142   1.35046
    D4        2.45069   0.00000  -0.00272   0.00165  -0.00107   2.44962
    D5        0.24301  -0.00008  -0.00198   0.00193  -0.00005   0.24296
    D6       -1.75276   0.00006  -0.00212   0.00232   0.00020  -1.75256
    D7       -3.08578  -0.00001  -0.00027  -0.00135  -0.00162  -3.08740
    D8        0.01608  -0.00001   0.00029  -0.00071  -0.00041   0.01567
    D9        3.12087   0.00018   0.00145   0.00134   0.00279   3.12366
   D10        1.03719   0.00018   0.00135   0.00139   0.00274   1.03993
   D11       -1.06917   0.00019   0.00146   0.00180   0.00326  -1.06591
   D12       -1.00104  -0.00017   0.00055   0.00040   0.00095  -1.00009
   D13       -3.08472  -0.00017   0.00045   0.00045   0.00090  -3.08382
   D14        1.09211  -0.00016   0.00056   0.00086   0.00142   1.09353
   D15        1.08631  -0.00001   0.00062   0.00048   0.00111   1.08742
   D16       -0.99737  -0.00001   0.00053   0.00054   0.00106  -0.99631
   D17       -3.10373   0.00000   0.00063   0.00095   0.00158  -3.10215
   D18       -2.66160   0.00020  -0.00337  -0.01141  -0.01477  -2.67638
   D19        1.59465   0.00007  -0.00331  -0.01131  -0.01463   1.58003
   D20       -0.48337   0.00017  -0.00383  -0.00872  -0.01255  -0.49592
   D21        1.41077   0.00005  -0.00261  -0.01108  -0.01370   1.39707
   D22       -0.61616  -0.00008  -0.00256  -0.01099  -0.01355  -0.62971
   D23       -2.69418   0.00002  -0.00308  -0.00840  -0.01148  -2.70566
   D24       -0.69551   0.00002  -0.00283  -0.01139  -0.01421  -0.70972
   D25       -2.72244  -0.00011  -0.00277  -0.01129  -0.01407  -2.73650
   D26        1.48273  -0.00001  -0.00329  -0.00870  -0.01199   1.47073
   D27       -1.17910   0.00019   0.00692   0.02551   0.03241  -1.14669
   D28        2.42188  -0.00002  -0.00468  -0.00041  -0.00507   2.41681
   D29        0.98583   0.00012   0.00688   0.02676   0.03361   1.01944
   D30       -1.69638  -0.00008  -0.00473   0.00084  -0.00386  -1.70024
   D31        2.98323   0.00025   0.00659   0.02778   0.03435   3.01758
   D32        0.30102   0.00004  -0.00501   0.00186  -0.00313   0.29789
   D33       -1.08222  -0.00002   0.00357   0.00358   0.00706  -1.07516
   D34        1.06431   0.00010   0.00271   0.00167   0.00447   1.06878
   D35        3.10757  -0.00007   0.00308   0.00372   0.00671   3.11427
   D36       -1.02909   0.00005   0.00221   0.00181   0.00412  -1.02497
   D37        1.02390  -0.00002   0.00295   0.00406   0.00691   1.03081
   D38       -3.11275   0.00011   0.00208   0.00215   0.00433  -3.10843
   D39        0.00572   0.00019  -0.00031   0.01784   0.01753   0.02325
   D40       -3.09355   0.00011  -0.00182   0.01348   0.01168  -3.08186
   D41        2.89222  -0.00040   0.02050  -0.01149   0.00888   2.90109
   D42       -0.16870  -0.00013   0.01031  -0.00584   0.00446  -0.16424
   D43       -1.61696   0.00056   0.02134   0.02465   0.04620  -1.57076
   D44        2.43522  -0.00001  -0.01515  -0.02562  -0.04075   2.39447
   D45        0.23023  -0.00014  -0.01410  -0.02242  -0.03646   0.19377
   D46       -1.76725  -0.00001  -0.01614  -0.02520  -0.04134  -1.80859
   D47       -0.74564   0.00007  -0.01375  -0.02155  -0.03530  -0.78094
   D48       -2.95063  -0.00006  -0.01270  -0.01836  -0.03101  -2.98164
   D49        1.33508   0.00006  -0.01474  -0.02113  -0.03589   1.29918
   D50        0.01640   0.00001   0.00012  -0.00222  -0.00211   0.01429
   D51       -3.08572  -0.00006  -0.00130  -0.00635  -0.00764  -3.09336
   D52       -0.47879   0.00009   0.02109   0.02532   0.04646  -0.43233
   D53        1.72749   0.00000   0.01886   0.02038   0.03928   1.76677
   D54       -2.59445  -0.00001   0.02087   0.02432   0.04526  -2.54919
   D55        1.55107   0.00017   0.02103   0.02808   0.04909   1.60017
   D56       -2.52583   0.00008   0.01880   0.02314   0.04191  -2.48392
   D57       -0.56459   0.00007   0.02081   0.02708   0.04789  -0.51669
   D58       -2.55707   0.00013   0.02372   0.01990   0.04363  -2.51344
   D59       -0.35079   0.00004   0.02150   0.01497   0.03644  -0.31434
   D60        1.61046   0.00003   0.02350   0.01890   0.04243   1.65288
   D61       -1.82403   0.00004  -0.01733  -0.00951  -0.02684  -1.85087
   D62        0.85099   0.00021  -0.00482   0.01571   0.01086   0.86185
   D63        2.46342  -0.00018  -0.01503  -0.01120  -0.02614   2.43728
   D64       -1.14475  -0.00001  -0.00252   0.01402   0.01157  -1.13318
   D65        0.29246  -0.00002  -0.01784  -0.00648  -0.02422   0.26824
   D66        2.96747   0.00015  -0.00533   0.01874   0.01349   2.98096
         Item               Value     Threshold  Converged?
 Maximum Force            0.000792     0.000450     NO 
 RMS     Force            0.000167     0.000300     YES
 Maximum Displacement     0.131830     0.001800     NO 
 RMS     Displacement     0.035160     0.001200     NO 
 Predicted change in Energy=-4.014958D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 27 00:19:04 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.111850   -1.372442    0.520946
      2          6           0        2.269898   -1.102546   -0.959825
      3          6           0        3.714990   -1.155930   -1.435198
      4          1           0        3.748457   -0.971883   -2.503619
      5          1           0        4.143379   -2.131719   -1.240715
      6          1           0        4.319202   -0.405421   -0.933246
      7          7           0        1.606110    0.174902   -1.266194
      8          1           0        1.700861   -1.889849   -1.449588
      9          1           0        1.308510    0.176372   -2.231754
     10          1           0        2.261078    0.940752   -1.176803
     11          8           0        2.861472   -2.350900    0.961459
     12          1           0        2.686076   -2.510768    1.894681
     13          8           0        1.331920   -0.766920    1.226729
     14          1           0       -4.212946    0.324427    0.430959
     15          6           0       -3.856572   -0.269019    1.268124
     16          8           0       -1.008673   -1.008856   -0.761766
     17          1           0       -2.105758    1.492292    0.850670
     18          1           0       -4.059965    0.266955    2.188561
     19          1           0       -4.401278   -1.205254    1.286696
     20          6           0       -1.977602   -1.301477   -0.078764
     21          1           0       -1.277301    0.934925    2.115636
     22          7           0       -1.553814    0.707657    1.171367
     23          6           0       -2.360294   -0.524004    1.157225
     24          1           0       -2.414296   -2.804627   -1.108849
     25          8           0       -2.734501   -2.326861   -0.335573
     26          1           0       -2.038341   -1.145188    1.990531
     27         29           0        0.067552    0.615914   -0.034501
     28         17           0        0.594027    2.826514    0.170662
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.513441   0.000000
     3  C    2.538392   1.522210   0.000000
     4  H    3.462213   2.141614   1.084673   0.000000
     5  H    2.794112   2.155929   1.083284   1.759576   0.000000
     6  H    2.814642   2.164795   1.086413   1.764285   1.762259
     7  N    2.417419   1.471853   2.499411   2.726901   3.429123
     8  H    2.078370   1.087896   2.143726   2.479171   2.463335
     9  H    3.259070   2.043943   2.863683   2.710303   3.787601
    10  H    2.873237   2.054805   2.564509   2.762410   3.603778
    11  O    1.308956   2.366365   2.810767   3.833431   2.557518
    12  H    1.874212   3.210062   3.739298   4.779316   3.478236
    13  O    1.213704   2.402803   3.593912   4.449399   3.981866
    14  H    6.549084   6.782167   8.278054   8.583478   8.868783
    15  C    6.115380   6.572074   8.088456   8.518012   8.588547
    16  O    3.393407   3.285884   4.773692   5.066133   5.294701
    17  H    5.109172   5.399763   6.791125   7.182983   7.520576
    18  H    6.599989   7.201043   8.695180   9.193624   9.209149
    19  H    6.560119   7.040028   8.560663   8.991059   8.958645
    20  C    4.133800   4.342476   5.853777   6.227062   6.285367
    21  H    4.399241   5.117848   6.473258   7.087431   7.074827
    22  N    4.264617   4.737044   6.166640   6.666368   6.807218
    23  C    4.596169   5.123991   6.635440   7.135770   7.115661
    24  H    5.019300   4.986076   6.355537   6.579047   6.593428
    25  O    5.013148   5.189668   6.646518   6.968869   6.939928
    26  H    4.408561   5.221814   6.696011   7.329014   7.044705
    27  Cu   2.905380   2.942729   4.290127   4.708153   5.061305
    28  Cl   4.478584   4.418603   5.308395   5.615160   6.258910
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.794369   0.000000
     8  H    3.053825   2.075045   0.000000
     9  H    3.329996   1.010383   2.243880   0.000000
    10  H    2.471311   1.011682   2.898372   1.613873   0.000000
    11  O    3.082170   3.594169   2.715278   4.358372   3.970845
    12  H    3.885455   4.286057   3.541232   5.113304   4.639788
    13  O    3.704055   2.678969   2.925707   3.584892   3.091350
    14  H    8.671291   6.063340   6.588823   6.131756   6.699085
    15  C    8.468053   6.038272   6.395163   6.255045   6.698273
    16  O    5.364680   2.914244   2.931011   2.989141   3.829426
    17  H    6.932805   4.471531   5.587523   4.784371   4.846040
    18  H    8.967062   6.636882   7.146681   6.954704   7.192723
    19  H    9.034083   6.671641   6.722502   6.847632   7.420321
    20  C    6.417382   4.053723   3.969437   4.197372   4.919318
    21  H    6.512531   4.508710   5.436876   5.114843   4.833251
    22  N    6.337244   4.026246   4.920301   4.478437   4.485715
    23  C    6.999986   4.700403   5.015375   5.043394   5.380546
    24  H    7.150316   5.006597   4.229354   4.899648   5.990960
    25  O    7.335113   5.095663   4.593958   5.119338   6.028331
    26  H    7.036625   5.062699   5.135229   5.547579   5.733076
    27  Cu   4.464011   2.019584   3.308930   2.561464   2.494380
    28  Cl   5.053805   3.181181   5.108265   3.647649   2.854964
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.962925   0.000000
    13  O    2.217857   2.306709   0.000000
    14  H    7.581965   7.601139   5.706998   0.000000
    15  C    7.039914   6.944368   5.212491   1.086291   0.000000
    16  O    4.443941   4.792038   3.080750   3.669823   3.574680
    17  H    6.281383   6.330570   4.130749   2.445466   2.518300
    18  H    7.501015   7.301450   5.573728   1.765183   1.084362
    19  H    7.359744   7.232192   5.750243   1.762862   1.083322
    20  C    5.059643   5.206415   3.597638   2.810719   2.531917
    21  H    5.409086   5.256422   3.239516   3.439310   2.969915
    22  N    5.375276   5.371975   3.241127   2.786763   2.503188
    23  C    5.535586   5.473292   3.700849   2.163242   1.521895
    24  H    5.685576   5.926326   4.862232   3.923918   3.762907
    25  O    5.744370   5.864342   4.627092   3.130926   2.840000
    26  H    5.149845   4.918751   3.476369   3.053021   2.143713
    27  Cu   4.195225   4.511601   2.258662   4.315586   4.228320
    28  Cl   5.707213   5.986275   3.817398   5.425420   5.531237
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.171637   0.000000
    18  H    4.431986   2.666520   0.000000
    19  H    3.967939   3.568794   1.759902   0.000000
    20  C    1.221041   2.947103   3.454993   2.783514   0.000000
    21  H    3.482799   1.611564   2.862642   3.876434   3.210499
    22  N    2.642083   1.011504   2.740382   3.432285   2.403964
    23  C    2.396766   2.055289   2.139661   2.155570   1.509498
    24  H    2.306737   4.732697   4.797474   3.499247   1.873829
    25  O    2.212976   4.048261   3.854346   2.582229   1.300100
    26  H    2.941759   2.874044   2.473929   2.466265   2.076078
    27  Cu   2.080157   2.504963   4.701082   5.003265   2.803747
    28  Cl   4.260062   3.087296   5.681804   6.515655   4.869887
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.009828   0.000000
    23  C    2.054239   1.472277   0.000000
    24  H    5.066982   4.275038   3.215470   0.000000
    25  O    4.332563   3.587923   2.370394   0.963715   0.000000
    26  H    2.218491   2.082986   1.088082   3.535709   2.700324
    27  Cu   2.556068   2.022712   2.934972   4.360492   4.074564
    28  Cl   3.295892   3.178709   4.574636   6.511290   6.155700
                   26         27         28
    26  H    0.000000
    27  Cu   3.411308   0.000000
    28  Cl   5.100559   2.281671   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.67D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.956351   -1.045426    0.869010
      2          6           0        2.391025   -0.801081   -0.559927
      3          6           0        3.902490   -0.756671   -0.734924
      4          1           0        4.138145   -0.597126   -1.781598
      5          1           0        4.349251   -1.692116   -0.420519
      6          1           0        4.339530    0.049620   -0.152530
      7          7           0        1.716005    0.414475   -1.042754
      8          1           0        1.988434   -1.641085   -1.121916
      9          1           0        1.620086    0.369507   -2.047568
     10          1           0        2.284860    1.229686   -0.854776
     11          8           0        2.667463   -1.953122    1.488503
     12          1           0        2.318768   -2.102657    2.373532
     13          8           0        1.010016   -0.483395    1.380525
     14          1           0       -4.321968    0.165036   -0.548028
     15          6           0       -4.101756   -0.378822    0.366167
     16          8           0       -0.858487   -0.950975   -1.023865
     17          1           0       -2.428843    1.499097    0.237253
     18          1           0       -4.523358    0.162840    1.205628
     19          1           0       -4.572896   -1.352857    0.312621
     20          6           0       -1.922736   -1.299105   -0.536915
     21          1           0       -1.836283    1.037531    1.663076
     22          7           0       -1.900076    0.766676    0.692343
     23          6           0       -2.599918   -0.522473    0.566195
     24          1           0       -2.037432   -2.856040   -1.573272
     25          8           0       -2.539421   -2.384887   -0.898906
     26          1           0       -2.410637   -1.096682    1.470839
     27         29           0       -0.066272    0.768109   -0.161194
     28         17           0        0.253731    3.016620    0.057475
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6422444      0.3921153      0.2917562
 Leave Link  202 at Tue Jul 27 00:19:04 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1571.9670829312 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2191
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.28D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     142
 GePol: Fraction of low-weight points (<1% of avg)   =       6.48%
 GePol: Cavity surface area                          =    296.252 Ang**2
 GePol: Cavity volume                                =    305.578 Ang**3
 Leave Link  301 at Tue Jul 27 00:19:04 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.96D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.43D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul 27 00:19:06 2021, MaxMem=  4294967296 cpu:        20.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 27 00:19:06 2021, MaxMem=  4294967296 cpu:         4.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30269.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999992    0.003209    0.000877   -0.002166 Ang=   0.45 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05856707757    
 Leave Link  401 at Tue Jul 27 00:19:12 2021, MaxMem=  4294967296 cpu:        86.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14401443.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.66D-15 for   2177.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.47D-15 for   2171    644.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.88D-15 for   2177.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.82D-12 for   1295   1223.
 E= -2747.59844437031    
 DIIS: error= 1.99D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.59844437031     IErMin= 1 ErrMin= 1.99D-03
 ErrMax= 1.99D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-02 BMatP= 1.46D-02
 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.99D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.478 Goal=   None    Shift=    0.000
 Gap=     0.476 Goal=   None    Shift=    0.000
 GapD=    0.476 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.30D-03 MaxDP=2.82D-01              OVMax= 1.04D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.94D-03    CP:  1.02D+00
 E= -2747.60095029967     Delta-E=       -0.002505929358 Rises=F Damp=F
 DIIS: error= 2.38D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.60095029967     IErMin= 2 ErrMin= 2.38D-04
 ErrMax= 2.38D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-04 BMatP= 1.46D-02
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.38D-03
 Coeff-Com: -0.455D-01 0.105D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.454D-01 0.105D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.39D-04 MaxDP=2.10D-02 DE=-2.51D-03 OVMax= 2.89D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.25D-04    CP:  1.02D+00  1.10D+00
 E= -2747.60103961654     Delta-E=       -0.000089316873 Rises=F Damp=F
 DIIS: error= 1.37D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.60103961654     IErMin= 3 ErrMin= 1.37D-04
 ErrMax= 1.37D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-05 BMatP= 1.87D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.37D-03
 Coeff-Com: -0.237D-01 0.361D+00 0.663D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.237D-01 0.360D+00 0.664D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.19D-04 MaxDP=1.77D-02 DE=-8.93D-05 OVMax= 1.37D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  7.11D-05    CP:  1.02D+00  1.12D+00  9.32D-01
 E= -2747.60105131186     Delta-E=       -0.000011695317 Rises=F Damp=F
 DIIS: error= 7.94D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.60105131186     IErMin= 4 ErrMin= 7.94D-05
 ErrMax= 7.94D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-05 BMatP= 7.04D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.209D-03-0.107D+00 0.361D+00 0.745D+00
 Coeff:      0.209D-03-0.107D+00 0.361D+00 0.745D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.49D-05 MaxDP=2.88D-03 DE=-1.17D-05 OVMax= 6.32D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.42D-05    CP:  1.02D+00  1.13D+00  1.08D+00  7.76D-01
 E= -2747.60105697994     Delta-E=       -0.000005668086 Rises=F Damp=F
 DIIS: error= 1.62D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.60105697994     IErMin= 5 ErrMin= 1.62D-05
 ErrMax= 1.62D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.41D-07 BMatP= 2.43D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.815D-03-0.493D-01 0.104D+00 0.256D+00 0.689D+00
 Coeff:      0.815D-03-0.493D-01 0.104D+00 0.256D+00 0.689D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.61D-05 MaxDP=2.05D-03 DE=-5.67D-06 OVMax= 2.98D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.03D-05    CP:  1.02D+00  1.13D+00  1.09D+00  8.87D-01  9.60D-01
 E= -2747.60105750482     Delta-E=       -0.000000524874 Rises=F Damp=F
 DIIS: error= 1.71D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.60105750482     IErMin= 5 ErrMin= 1.62D-05
 ErrMax= 1.71D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-07 BMatP= 8.41D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.274D-03 0.465D-02-0.409D-01-0.695D-01 0.264D+00 0.842D+00
 Coeff:      0.274D-03 0.465D-02-0.409D-01-0.695D-01 0.264D+00 0.842D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.45D-05 MaxDP=1.69D-03 DE=-5.25D-07 OVMax= 3.73D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.89D-06    CP:  1.02D+00  1.13D+00  1.10D+00  8.72D-01  1.40D+00
                    CP:  1.34D+00
 E= -2747.60105798675     Delta-E=       -0.000000481936 Rises=F Damp=F
 DIIS: error= 1.37D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.60105798675     IErMin= 7 ErrMin= 1.37D-05
 ErrMax= 1.37D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-07 BMatP= 3.88D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.205D-03 0.229D-01-0.625D-01-0.139D+00-0.153D+00 0.410D+00
 Coeff-Com:  0.922D+00
 Coeff:     -0.205D-03 0.229D-01-0.625D-01-0.139D+00-0.153D+00 0.410D+00
 Coeff:      0.922D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.68D-05 MaxDP=4.22D-03 DE=-4.82D-07 OVMax= 4.62D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.61D-06    CP:  1.02D+00  1.14D+00  1.11D+00  9.63D-01  1.68D+00
                    CP:  2.29D+00  1.39D+00
 E= -2747.60105846489     Delta-E=       -0.000000478137 Rises=F Damp=F
 DIIS: error= 1.24D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.60105846489     IErMin= 8 ErrMin= 1.24D-05
 ErrMax= 1.24D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-07 BMatP= 2.49D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.259D-03 0.499D-02 0.627D-02-0.556D-03-0.232D+00-0.424D+00
 Coeff-Com:  0.325D+00 0.132D+01
 Coeff:     -0.259D-03 0.499D-02 0.627D-02-0.556D-03-0.232D+00-0.424D+00
 Coeff:      0.325D+00 0.132D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.33D-05 MaxDP=4.69D-03 DE=-4.78D-07 OVMax= 6.80D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.04D-06    CP:  1.02D+00  1.14D+00  1.11D+00  1.01D+00  2.23D+00
                    CP:  3.00D+00  2.61D+00  2.24D+00
 E= -2747.60105902907     Delta-E=       -0.000000564178 Rises=F Damp=F
 DIIS: error= 8.94D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.60105902907     IErMin= 9 ErrMin= 8.94D-06
 ErrMax= 8.94D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.63D-08 BMatP= 1.65D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.178D-03-0.292D-01 0.854D-01 0.187D+00 0.113D+00-0.713D+00
 Coeff-Com: -0.118D+01 0.533D+00 0.200D+01
 Coeff:      0.178D-03-0.292D-01 0.854D-01 0.187D+00 0.113D+00-0.713D+00
 Coeff:     -0.118D+01 0.533D+00 0.200D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.09D-05 MaxDP=1.08D-02 DE=-5.64D-07 OVMax= 1.38D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.43D-05    CP:  1.02D+00  1.15D+00  1.13D+00  1.18D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.60105969177     Delta-E=       -0.000000662699 Rises=F Damp=F
 DIIS: error= 3.05D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.60105969177     IErMin=10 ErrMin= 3.05D-06
 ErrMax= 3.05D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-08 BMatP= 9.63D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.152D-03-0.119D-01 0.266D-01 0.641D-01 0.117D+00-0.851D-01
 Coeff-Com: -0.531D+00-0.269D+00 0.681D+00 0.101D+01
 Coeff:      0.152D-03-0.119D-01 0.266D-01 0.641D-01 0.117D+00-0.851D-01
 Coeff:     -0.531D+00-0.269D+00 0.681D+00 0.101D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.85D-05 MaxDP=4.30D-03 DE=-6.63D-07 OVMax= 5.50D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  7.96D-06    CP:  1.02D+00  1.16D+00  1.14D+00  1.24D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.55D+00
 E= -2747.60105977402     Delta-E=       -0.000000082256 Rises=F Damp=F
 DIIS: error= 9.28D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.60105977402     IErMin=11 ErrMin= 9.28D-07
 ErrMax= 9.28D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-09 BMatP= 1.83D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.700D-05 0.224D-02-0.867D-02-0.175D-01 0.945D-02 0.110D+00
 Coeff-Com:  0.781D-01-0.167D+00-0.194D+00 0.261D+00 0.927D+00
 Coeff:      0.700D-05 0.224D-02-0.867D-02-0.175D-01 0.945D-02 0.110D+00
 Coeff:      0.781D-01-0.167D+00-0.194D+00 0.261D+00 0.927D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.16D-06 MaxDP=9.04D-04 DE=-8.23D-08 OVMax= 1.08D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.37D-07    CP:  1.02D+00  1.16D+00  1.14D+00  1.25D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.67D+00
                    CP:  1.23D+00
 E= -2747.60105977795     Delta-E=       -0.000000003934 Rises=F Damp=F
 DIIS: error= 4.23D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.60105977795     IErMin=12 ErrMin= 4.23D-07
 ErrMax= 4.23D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-10 BMatP= 2.06D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.852D-05 0.183D-02-0.556D-02-0.120D-01-0.538D-02 0.518D-01
 Coeff-Com:  0.694D-01-0.458D-01-0.130D+00 0.336D-01 0.381D+00 0.661D+00
 Coeff:     -0.852D-05 0.183D-02-0.556D-02-0.120D-01-0.538D-02 0.518D-01
 Coeff:      0.694D-01-0.458D-01-0.130D+00 0.336D-01 0.381D+00 0.661D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.31D-07 MaxDP=5.38D-05 DE=-3.93D-09 OVMax= 9.17D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.25D-07    CP:  1.02D+00  1.16D+00  1.14D+00  1.25D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.68D+00
                    CP:  1.25D+00  1.18D+00
 E= -2747.60105977825     Delta-E=       -0.000000000292 Rises=F Damp=F
 DIIS: error= 3.80D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.60105977825     IErMin=13 ErrMin= 3.80D-07
 ErrMax= 3.80D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-10 BMatP= 4.50D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.427D-05 0.458D-04 0.296D-03 0.344D-03-0.399D-02-0.830D-02
 Coeff-Com:  0.407D-03 0.263D-01 0.403D-02-0.467D-01-0.933D-01 0.177D+00
 Coeff-Com:  0.944D+00
 Coeff:     -0.427D-05 0.458D-04 0.296D-03 0.344D-03-0.399D-02-0.830D-02
 Coeff:      0.407D-03 0.263D-01 0.403D-02-0.467D-01-0.933D-01 0.177D+00
 Coeff:      0.944D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.55D-07 MaxDP=2.62D-05 DE=-2.92D-10 OVMax= 9.91D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.15D-07    CP:  1.02D+00  1.16D+00  1.14D+00  1.25D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.68D+00
                    CP:  1.26D+00  1.41D+00  1.66D+00
 E= -2747.60105977854     Delta-E=       -0.000000000293 Rises=F Damp=F
 DIIS: error= 3.42D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.60105977854     IErMin=14 ErrMin= 3.42D-07
 ErrMax= 3.42D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-10 BMatP= 1.80D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.427D-05-0.103D-02 0.316D-02 0.684D-02 0.246D-02-0.299D-01
 Coeff-Com: -0.410D-01 0.308D-01 0.746D-01-0.255D-01-0.230D+00-0.355D+00
 Coeff-Com:  0.149D+00 0.142D+01
 Coeff:      0.427D-05-0.103D-02 0.316D-02 0.684D-02 0.246D-02-0.299D-01
 Coeff:     -0.410D-01 0.308D-01 0.746D-01-0.255D-01-0.230D+00-0.355D+00
 Coeff:      0.149D+00 0.142D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.93D-07 MaxDP=4.00D-05 DE=-2.93D-10 OVMax= 1.61D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  7.68D-08    CP:  1.02D+00  1.16D+00  1.14D+00  1.25D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.68D+00
                    CP:  1.29D+00  1.69D+00  2.87D+00  2.16D+00
 E= -2747.60105977886     Delta-E=       -0.000000000316 Rises=F Damp=F
 DIIS: error= 2.60D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.60105977886     IErMin=15 ErrMin= 2.60D-07
 ErrMax= 2.60D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.50D-11 BMatP= 1.21D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.635D-05-0.593D-03 0.138D-02 0.330D-02 0.559D-02-0.709D-02
 Coeff-Com: -0.226D-01-0.108D-01 0.362D-01 0.329D-01-0.312D-01-0.352D+00
 Coeff-Com: -0.824D+00 0.737D+00 0.143D+01
 Coeff:      0.635D-05-0.593D-03 0.138D-02 0.330D-02 0.559D-02-0.709D-02
 Coeff:     -0.226D-01-0.108D-01 0.362D-01 0.329D-01-0.312D-01-0.352D+00
 Coeff:     -0.824D+00 0.737D+00 0.143D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.59D-07 MaxDP=6.35D-05 DE=-3.16D-10 OVMax= 2.33D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.19D-07    CP:  1.02D+00  1.16D+00  1.14D+00  1.25D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.69D+00
                    CP:  1.33D+00  2.05D+00  3.00D+00  3.00D+00  2.43D+00
 E= -2747.60105977923     Delta-E=       -0.000000000370 Rises=F Damp=F
 DIIS: error= 1.37D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.60105977923     IErMin=16 ErrMin= 1.37D-07
 ErrMax= 1.37D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-11 BMatP= 7.50D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.696D-06 0.476D-03-0.159D-02-0.334D-02 0.357D-03 0.164D-01
 Coeff-Com:  0.187D-01-0.233D-01-0.349D-01 0.262D-01 0.134D+00 0.118D+00
 Coeff-Com: -0.363D+00-0.685D+00 0.444D+00 0.135D+01
 Coeff:     -0.696D-06 0.476D-03-0.159D-02-0.334D-02 0.357D-03 0.164D-01
 Coeff:      0.187D-01-0.233D-01-0.349D-01 0.262D-01 0.134D+00 0.118D+00
 Coeff:     -0.363D+00-0.685D+00 0.444D+00 0.135D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.67D-07 MaxDP=5.63D-05 DE=-3.70D-10 OVMax= 2.01D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  9.23D-08    CP:  1.02D+00  1.16D+00  1.14D+00  1.25D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.69D+00
                    CP:  1.36D+00  2.30D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.02D+00
 E= -2747.60105977941     Delta-E=       -0.000000000184 Rises=F Damp=F
 DIIS: error= 4.06D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.60105977941     IErMin=17 ErrMin= 4.06D-08
 ErrMax= 4.06D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-12 BMatP= 2.44D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.143D-05 0.262D-03-0.763D-03-0.168D-02-0.857D-03 0.603D-02
 Coeff-Com:  0.106D-01-0.573D-02-0.173D-01 0.238D-02 0.474D-01 0.101D+00
 Coeff-Com:  0.397D-01-0.349D+00-0.131D+00 0.429D+00 0.870D+00
 Coeff:     -0.143D-05 0.262D-03-0.763D-03-0.168D-02-0.857D-03 0.603D-02
 Coeff:      0.106D-01-0.573D-02-0.173D-01 0.238D-02 0.474D-01 0.101D+00
 Coeff:      0.397D-01-0.349D+00-0.131D+00 0.429D+00 0.870D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.19D-07 MaxDP=1.46D-05 DE=-1.84D-10 OVMax= 4.34D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.11D-08    CP:  1.02D+00  1.16D+00  1.14D+00  1.25D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.69D+00
                    CP:  1.37D+00  2.34D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.22D+00  1.39D+00
 E= -2747.60105977942     Delta-E=       -0.000000000014 Rises=F Damp=F
 DIIS: error= 2.07D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.60105977942     IErMin=18 ErrMin= 2.07D-08
 ErrMax= 2.07D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.36D-13 BMatP= 4.07D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.180D-06-0.114D-03 0.378D-03 0.783D-03 0.333D-04-0.427D-02
 Coeff-Com: -0.372D-02 0.478D-02 0.854D-02-0.609D-02-0.316D-01-0.285D-01
 Coeff-Com:  0.883D-01 0.164D+00-0.111D+00-0.321D+00 0.809D-02 0.123D+01
 Coeff:      0.180D-06-0.114D-03 0.378D-03 0.783D-03 0.333D-04-0.427D-02
 Coeff:     -0.372D-02 0.478D-02 0.854D-02-0.609D-02-0.316D-01-0.285D-01
 Coeff:      0.883D-01 0.164D+00-0.111D+00-0.321D+00 0.809D-02 0.123D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.77D-08 MaxDP=7.65D-06 DE=-1.36D-11 OVMax= 1.37D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.48D-08    CP:  1.02D+00  1.16D+00  1.14D+00  1.24D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.70D+00
                    CP:  1.37D+00  2.34D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.27D+00  1.60D+00  1.99D+00
 E= -2747.60105977945     Delta-E=       -0.000000000029 Rises=F Damp=F
 DIIS: error= 1.69D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.60105977945     IErMin=19 ErrMin= 1.69D-08
 ErrMax= 1.69D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-13 BMatP= 8.36D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.199D-06-0.391D-04 0.116D-03 0.252D-03 0.128D-03-0.928D-03
 Coeff-Com: -0.155D-02 0.920D-03 0.253D-02-0.473D-03-0.731D-02-0.150D-01
 Coeff-Com: -0.208D-02 0.519D-01 0.161D-01-0.699D-01-0.120D+00 0.336D-01
 Coeff-Com:  0.111D+01
 Coeff:      0.199D-06-0.391D-04 0.116D-03 0.252D-03 0.128D-03-0.928D-03
 Coeff:     -0.155D-02 0.920D-03 0.253D-02-0.473D-03-0.731D-02-0.150D-01
 Coeff:     -0.208D-02 0.519D-01 0.161D-01-0.699D-01-0.120D+00 0.336D-01
 Coeff:      0.111D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.45D-08 MaxDP=2.00D-06 DE=-2.91D-11 OVMax= 4.39D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.62D-09    CP:  1.02D+00  1.16D+00  1.14D+00  1.24D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.70D+00
                    CP:  1.37D+00  2.34D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.28D+00  1.64D+00  2.28D+00  1.29D+00
 E= -2747.60105977938     Delta-E=        0.000000000069 Rises=F Damp=F
 DIIS: error= 1.41D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.60105977945     IErMin=20 ErrMin= 1.41D-08
 ErrMax= 1.41D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-13 BMatP= 2.05D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.458D-07 0.326D-04-0.108D-03-0.225D-03-0.189D-05 0.122D-02
 Coeff-Com:  0.108D-02-0.141D-02-0.244D-02 0.181D-02 0.925D-02 0.787D-02
 Coeff-Com: -0.262D-01-0.493D-01 0.349D-01 0.960D-01-0.347D-02-0.378D+00
 Coeff-Com:  0.726D-02 0.130D+01
 Coeff:     -0.458D-07 0.326D-04-0.108D-03-0.225D-03-0.189D-05 0.122D-02
 Coeff:      0.108D-02-0.141D-02-0.244D-02 0.181D-02 0.925D-02 0.787D-02
 Coeff:     -0.262D-01-0.493D-01 0.349D-01 0.960D-01-0.347D-02-0.378D+00
 Coeff:      0.726D-02 0.130D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.11D-09 MaxDP=1.43D-06 DE= 6.91D-11 OVMax= 4.78D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.60105977922     Delta-E=        0.000000000160 Rises=F Damp=F
 DIIS: error= 1.16D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.60105977945     IErMin=20 ErrMin= 1.16D-08
 ErrMax= 1.16D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.99D-14 BMatP= 1.21D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.285D-04-0.908D-04-0.191D-03-0.588D-04 0.829D-03 0.108D-02
 Coeff-Com: -0.880D-03-0.200D-02 0.783D-03 0.647D-02 0.101D-01-0.598D-02
 Coeff-Com: -0.423D-01 0.182D-02 0.644D-01 0.631D-01-0.124D+00-0.604D+00
 Coeff-Com:  0.368D+00 0.126D+01
 Coeff:      0.285D-04-0.908D-04-0.191D-03-0.588D-04 0.829D-03 0.108D-02
 Coeff:     -0.880D-03-0.200D-02 0.783D-03 0.647D-02 0.101D-01-0.598D-02
 Coeff:     -0.423D-01 0.182D-02 0.644D-01 0.631D-01-0.124D+00-0.604D+00
 Coeff:      0.368D+00 0.126D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.28D-08 MaxDP=2.22D-06 DE= 1.60D-10 OVMax= 5.31D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  8.32D-09    CP:  1.00D+00
 E= -2747.60105977928     Delta-E=       -0.000000000055 Rises=F Damp=F
 DIIS: error= 8.66D-09 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.60105977945     IErMin=20 ErrMin= 8.66D-09
 ErrMax= 8.66D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-14 BMatP= 7.99D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.664D-05 0.103D-04-0.760D-04-0.229D-03 0.328D-04 0.533D-03
 Coeff-Com:  0.168D-03-0.876D-03-0.252D-02 0.611D-03 0.163D-01 0.139D-01
 Coeff-Com: -0.255D-01-0.416D-01 0.256D-01 0.239D+00-0.919D-01-0.999D+00
 Coeff-Com:  0.230D-01 0.184D+01
 Coeff:      0.664D-05 0.103D-04-0.760D-04-0.229D-03 0.328D-04 0.533D-03
 Coeff:      0.168D-03-0.876D-03-0.252D-02 0.611D-03 0.163D-01 0.139D-01
 Coeff:     -0.255D-01-0.416D-01 0.256D-01 0.239D+00-0.919D-01-0.999D+00
 Coeff:      0.230D-01 0.184D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.59D-09 MaxDP=7.40D-07 DE=-5.46D-11 OVMax= 7.97D-07

 Error on total polarization charges =  0.01483
 SCF Done:  E(UBHandHLYP) =  -2747.60105978     A.U. after   22 cycles
            NFock= 22  Conv=0.76D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739202285012D+03 PE=-9.650805616737D+03 EE= 2.592035189015D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Tue Jul 27 00:22:33 2021, MaxMem=  4294967296 cpu:      3176.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14177136D+03


 **** Warning!!: The largest beta MO coefficient is  0.13541439D+03

 Leave Link  801 at Tue Jul 27 00:22:33 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul 27 00:22:33 2021, MaxMem=  4294967296 cpu:         6.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 27 00:22:34 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     270
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 27 00:27:00 2021, MaxMem=  4294967296 cpu:      4248.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.10D+02 2.86D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.02D+01 5.20D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.37D-01 2.03D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.67D-03 8.20D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 5.66D-05 7.46D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.62D-07 4.77D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.98D-09 4.34D-06.
     28 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 5.16D-11 5.86D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.68D-13 3.03D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.47D-15 4.48D-09.
      3 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 2.96D-14 2.33D-08.
      1 vectors produced by pass 11 Test12= 5.06D-14 1.15D-09 XBig12= 5.68D-16 2.81D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 5.33D-15
 Solved reduced A of dimension   625 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.27 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 27 00:44:48 2021, MaxMem=  4294967296 cpu:     17037.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     270
 Leave Link  701 at Tue Jul 27 00:44:58 2021, MaxMem=  4294967296 cpu:       157.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 27 00:44:58 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 27 00:48:32 2021, MaxMem=  4294967296 cpu:      3405.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-8.84178739D-01-3.87947493D+00-5.10683560D-01
 Polarizability= 1.66289754D+02-8.18615602D-02 1.62965246D+02
                -9.37496537D+00 2.29916947D+00 1.36552325D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000045852    0.000048960   -0.000009010
      2        6          -0.000007033   -0.000002494   -0.000005657
      3        6           0.000000010    0.000012750    0.000009616
      4        1          -0.000008929    0.000009849   -0.000002711
      5        1           0.000004801    0.000002825    0.000001924
      6        1          -0.000001206    0.000011316    0.000012763
      7        7           0.000006477   -0.000021465   -0.000000848
      8        1          -0.000020269   -0.000012627   -0.000004988
      9        1           0.000006957   -0.000001279    0.000001212
     10        1           0.000007302   -0.000002142    0.000008232
     11        8           0.000004401   -0.000012827    0.000001326
     12        1          -0.000004036   -0.000009326    0.000003490
     13        8          -0.000013609    0.000041760    0.000018422
     14        1           0.000004083    0.000002453    0.000033103
     15        6          -0.000024686    0.000000492    0.000085448
     16        8           0.000074350    0.000092936   -0.000028946
     17        1           0.000015948   -0.000001129   -0.000000749
     18        1           0.000043703    0.000006723    0.000005286
     19        1          -0.000011534   -0.000008997    0.000000686
     20        6          -0.000040698   -0.000034953   -0.000021447
     21        1          -0.000027114    0.000030382    0.000003269
     22        7           0.000035653   -0.000148813    0.000033871
     23        6          -0.000069259    0.000026940   -0.000042005
     24        1          -0.000015772    0.000009662   -0.000026699
     25        8          -0.000018214   -0.000030310   -0.000043901
     26        1           0.000080076   -0.000017942    0.000012030
     27       29           0.000027370   -0.000030700   -0.000071128
     28       17          -0.000002917    0.000037956    0.000027411
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000148813 RMS     0.000033218
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 27 00:48:32 2021, MaxMem=  4294967296 cpu:         2.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000478213 RMS     0.000074218
 Search for a local minimum.
 Step number  18 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .74218D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.96D-05 DEPred=-4.01D-05 R= 7.37D-01
 TightC=F SS=  1.41D+00  RLast= 1.94D-01 DXNew= 2.5227D+00 5.8092D-01
 Trust test= 7.37D-01 RLast= 1.94D-01 DXMaxT set to 1.50D+00
 ITU=  1  0 -1  0  0  0  1  1  1  1  1  0 -1  0  1  0  1  0
     Eigenvalues ---    0.00092   0.00214   0.00291   0.00322   0.00415
     Eigenvalues ---    0.00427   0.00479   0.01303   0.01437   0.01973
     Eigenvalues ---    0.02075   0.02292   0.02906   0.02973   0.03296
     Eigenvalues ---    0.03435   0.03890   0.03965   0.04104   0.04475
     Eigenvalues ---    0.04631   0.04640   0.04795   0.04892   0.05415
     Eigenvalues ---    0.05496   0.05839   0.06039   0.06066   0.06992
     Eigenvalues ---    0.07115   0.07379   0.08275   0.08758   0.09327
     Eigenvalues ---    0.09407   0.09902   0.10377   0.11281   0.11838
     Eigenvalues ---    0.13032   0.13391   0.14296   0.15607   0.15893
     Eigenvalues ---    0.15967   0.16157   0.16956   0.18185   0.20118
     Eigenvalues ---    0.24794   0.24991   0.25990   0.26376   0.30455
     Eigenvalues ---    0.31520   0.32506   0.34248   0.34390   0.35960
     Eigenvalues ---    0.36021   0.36257   0.36375   0.36620   0.36789
     Eigenvalues ---    0.37180   0.37334   0.47192   0.47214   0.47685
     Eigenvalues ---    0.47895   0.49857   0.51268   0.55142   0.55283
     Eigenvalues ---    0.75144   0.81818   0.89089
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    18   17   16
 RFO step:  Lambda=-2.74920463D-06.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  4.56D-04 SmlDif=  1.00D-05
 RMS Error=  0.3899594638D-03 NUsed= 3 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.79693    0.32363   -0.12056
 Iteration  1 RMS(Cart)=  0.03614478 RMS(Int)=  0.00045873
 Iteration  2 RMS(Cart)=  0.00071385 RMS(Int)=  0.00011731
 Iteration  3 RMS(Cart)=  0.00000011 RMS(Int)=  0.00011731
 ITry= 1 IFail=0 DXMaxC= 1.27D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85999   0.00003  -0.00010  -0.00002  -0.00012   2.85987
    R2        2.47357   0.00001  -0.00045   0.00002  -0.00043   2.47314
    R3        2.29357   0.00004   0.00034  -0.00001   0.00033   2.29390
    R4        2.87656  -0.00001  -0.00038   0.00034  -0.00004   2.87652
    R5        2.78140  -0.00009   0.00020   0.00010   0.00030   2.78170
    R6        2.05583   0.00002  -0.00001   0.00004   0.00003   2.05586
    R7        2.04974   0.00000  -0.00005   0.00001  -0.00004   2.04970
    R8        2.04711   0.00001  -0.00003   0.00003   0.00001   2.04712
    R9        2.05302   0.00001   0.00000   0.00002   0.00002   2.05304
   R10        1.90935   0.00000   0.00001  -0.00003  -0.00001   1.90933
   R11        1.91180   0.00000  -0.00005   0.00003  -0.00002   1.91178
   R12        3.81646  -0.00010  -0.00020  -0.00085  -0.00105   3.81541
   R13        1.81967   0.00001   0.00003   0.00003   0.00007   1.81973
   R14        2.05279  -0.00002   0.00003  -0.00011  -0.00008   2.05271
   R15        2.04915   0.00000   0.00005  -0.00006  -0.00002   2.04913
   R16        2.04718   0.00001  -0.00001   0.00005   0.00005   2.04723
   R17        2.87596   0.00000  -0.00080  -0.00006  -0.00081   2.87516
   R18        4.05103   0.00000   0.00020   0.00007   0.00022   4.05125
   R19        2.30743   0.00008  -0.00002   0.00008   0.00021   2.30764
   R20        3.93093  -0.00003   0.00453   0.00173   0.00636   3.93729
   R21        1.91147   0.00000   0.00021   0.00001   0.00022   1.91169
   R22        2.85254   0.00009   0.00063  -0.00020   0.00047   2.85301
   R23        2.45683   0.00005  -0.00002   0.00003   0.00000   2.45683
   R24        1.90830   0.00000   0.00000   0.00003   0.00003   1.90833
   R25        2.78220  -0.00003  -0.00012  -0.00030  -0.00057   2.78164
   R26        3.82237  -0.00004  -0.00219   0.00047  -0.00184   3.82053
   R27        2.05618   0.00003   0.00056  -0.00005   0.00055   2.05673
   R28        1.82116   0.00001  -0.00001   0.00008   0.00007   1.82122
   R29        4.31173   0.00004   0.00078  -0.00048   0.00030   4.31203
    A1        1.98534   0.00005   0.00007   0.00009   0.00017   1.98551
    A2        2.14968  -0.00004  -0.00008  -0.00004  -0.00011   2.14957
    A3        2.14748  -0.00001  -0.00002  -0.00004  -0.00006   2.14742
    A4        1.98061   0.00006   0.00025  -0.00047  -0.00022   1.98039
    A5        1.88740  -0.00018   0.00072  -0.00034   0.00038   1.88778
    A6        1.83050   0.00003  -0.00090   0.00070  -0.00020   1.83030
    A7        1.97531   0.00009   0.00020  -0.00030  -0.00010   1.97521
    A8        1.90773  -0.00003  -0.00037   0.00040   0.00003   1.90775
    A9        1.87392   0.00002   0.00001   0.00011   0.00012   1.87404
   A10        1.90811  -0.00001  -0.00028   0.00006  -0.00022   1.90789
   A11        1.92938   0.00000  -0.00013   0.00011  -0.00002   1.92935
   A12        1.93849  -0.00001   0.00016  -0.00015   0.00001   1.93850
   A13        1.89387   0.00001   0.00012   0.00000   0.00012   1.89399
   A14        1.89729   0.00001  -0.00002   0.00009   0.00007   1.89736
   A15        1.89588   0.00000   0.00016  -0.00011   0.00006   1.89593
   A16        1.91030   0.00017  -0.00004  -0.00006  -0.00010   1.91019
   A17        1.92480   0.00008   0.00031  -0.00034  -0.00003   1.92477
   A18        1.98903  -0.00048  -0.00061  -0.00085  -0.00146   1.98758
   A19        1.84837  -0.00006  -0.00006  -0.00008  -0.00013   1.84824
   A20        1.93704   0.00017   0.00040   0.00072   0.00112   1.93816
   A21        1.84836   0.00015   0.00004   0.00067   0.00071   1.84907
   A22        1.92404   0.00000   0.00045  -0.00001   0.00044   1.92448
   A23        1.89927  -0.00001  -0.00064   0.00039  -0.00025   1.89902
   A24        1.89694   0.00001   0.00008   0.00004   0.00011   1.89705
   A25        1.93683   0.00000   0.00064  -0.00053   0.00010   1.93693
   A26        2.43602   0.00001   0.00084  -0.00069   0.00016   2.43618
   A27        1.89473   0.00002  -0.00005   0.00004  -0.00001   1.89473
   A28        1.90612  -0.00003  -0.00032   0.00007  -0.00024   1.90588
   A29        1.64593  -0.00005  -0.00225   0.00202  -0.00024   1.64569
   A30        1.92922   0.00001   0.00027   0.00001   0.00028   1.92950
   A31        1.63832   0.00002   0.00199  -0.00176   0.00023   1.63854
   A32        1.98469   0.00003  -0.00243   0.00044  -0.00230   1.98239
   A33        2.13620  -0.00006  -0.00103  -0.00069  -0.00198   2.13421
   A34        2.14183  -0.00001   0.00017   0.00012   0.00043   2.14226
   A35        2.00464   0.00006   0.00078   0.00056   0.00147   2.00611
   A36        1.84554  -0.00001   0.00015  -0.00016  -0.00010   1.84545
   A37        1.92515  -0.00003  -0.00046  -0.00005  -0.00038   1.92477
   A38        1.85831   0.00001   0.00367  -0.00128   0.00265   1.86096
   A39        1.92543   0.00001  -0.00064  -0.00013  -0.00052   1.92492
   A40        1.92642  -0.00005   0.00089   0.00135   0.00242   1.92884
   A41        1.97732   0.00006  -0.00319   0.00021  -0.00373   1.97359
   A42        1.97710   0.00012   0.00346   0.00079   0.00439   1.98149
   A43        1.97980  -0.00008   0.00035   0.00090   0.00145   1.98125
   A44        1.87535  -0.00003  -0.00116  -0.00054  -0.00210   1.87325
   A45        1.83177  -0.00001  -0.00176  -0.00029  -0.00195   1.82983
   A46        1.88405   0.00001  -0.00162  -0.00116  -0.00277   1.88128
   A47        1.93484   0.00001  -0.00014  -0.00022  -0.00036   1.93448
   A48        1.58116   0.00001   0.00042   0.00123   0.00196   1.58312
   A49        1.66154   0.00012  -0.00018   0.00311   0.00331   1.66485
   A50        1.39909  -0.00001  -0.00062  -0.00123  -0.00215   1.39694
   A51        2.70825  -0.00002  -0.01961  -0.00079  -0.02034   2.68791
   A52        1.65832   0.00003   0.00461  -0.00140   0.00368   1.66200
   A53        2.98025   0.00001  -0.00021   0.00000  -0.00019   2.98006
   A54        3.06534  -0.00037  -0.01181  -0.00420  -0.01591   3.04942
    D1       -0.73055   0.00000   0.00228  -0.00456  -0.00228  -0.73283
    D2       -2.93721  -0.00003   0.00128  -0.00356  -0.00228  -2.93950
    D3        1.35046   0.00002   0.00138  -0.00387  -0.00249   1.34796
    D4        2.44962  -0.00001   0.00313  -0.00515  -0.00202   2.44759
    D5        0.24296  -0.00004   0.00213  -0.00416  -0.00203   0.24093
    D6       -1.75256   0.00001   0.00223  -0.00447  -0.00224  -1.75479
    D7       -3.08740   0.00000   0.00062  -0.00004   0.00058  -3.08682
    D8        0.01567   0.00001  -0.00023   0.00055   0.00032   0.01599
    D9        3.12366   0.00006  -0.00211   0.00139  -0.00072   3.12294
   D10        1.03993   0.00006  -0.00200   0.00128  -0.00072   1.03921
   D11       -1.06591   0.00006  -0.00222   0.00144  -0.00078  -1.06669
   D12       -1.00009  -0.00006  -0.00078   0.00031  -0.00047  -1.00056
   D13       -3.08382  -0.00007  -0.00067   0.00020  -0.00046  -3.08428
   D14        1.09353  -0.00006  -0.00089   0.00037  -0.00052   1.09300
   D15        1.08742   0.00000  -0.00089   0.00053  -0.00036   1.08706
   D16       -0.99631   0.00000  -0.00078   0.00042  -0.00036  -0.99667
   D17       -3.10215   0.00000  -0.00100   0.00058  -0.00042  -3.10257
   D18       -2.67638   0.00005   0.00660  -0.00171   0.00490  -2.67148
   D19        1.58003  -0.00003   0.00652  -0.00139   0.00513   1.58516
   D20       -0.49592   0.00005   0.00665  -0.00144   0.00521  -0.49071
   D21        1.39707   0.00004   0.00558  -0.00062   0.00496   1.40203
   D22       -0.62971  -0.00003   0.00549  -0.00029   0.00520  -0.62451
   D23       -2.70566   0.00004   0.00562  -0.00035   0.00528  -2.70038
   D24       -0.70972   0.00000   0.00591  -0.00101   0.00491  -0.70481
   D25       -2.73650  -0.00007   0.00583  -0.00068   0.00514  -2.73136
   D26        1.47073   0.00001   0.00596  -0.00074   0.00522   1.47596
   D27       -1.14669  -0.00006  -0.01399   0.00347  -0.01045  -1.15714
   D28        2.41681  -0.00007   0.00604   0.00328   0.00926   2.42607
   D29        1.01944  -0.00007  -0.01419   0.00332  -0.01081   1.00863
   D30       -1.70024  -0.00007   0.00585   0.00312   0.00890  -1.69134
   D31        3.01758   0.00003  -0.01403   0.00394  -0.01003   3.00755
   D32        0.29789   0.00002   0.00600   0.00375   0.00969   0.30758
   D33       -1.07516  -0.00001  -0.00526   0.00523   0.00009  -1.07507
   D34        1.06878  -0.00001  -0.00380   0.00584   0.00191   1.07069
   D35        3.11427   0.00002  -0.00466   0.00503   0.00050   3.11477
   D36       -1.02497   0.00002  -0.00320   0.00564   0.00232  -1.02265
   D37        1.03081   0.00001  -0.00456   0.00493   0.00049   1.03130
   D38       -3.10843   0.00001  -0.00311   0.00554   0.00230  -3.10612
   D39        0.02325  -0.00009  -0.00323  -0.00092  -0.00410   0.01915
   D40       -3.08186  -0.00005  -0.00043  -0.00098  -0.00141  -3.08328
   D41        2.90109  -0.00031  -0.02375  -0.00616  -0.02983   2.87126
   D42       -0.16424   0.00006  -0.01194  -0.00196  -0.01392  -0.17816
   D43       -1.57076  -0.00001  -0.03223   0.00375  -0.02844  -1.59920
   D44        2.39447   0.00002   0.02449   0.00567   0.03012   2.42459
   D45        0.19377   0.00006   0.02250   0.00437   0.02676   0.22053
   D46       -1.80859   0.00007   0.02567   0.00606   0.03172  -1.77687
   D47       -0.78094  -0.00001   0.02189   0.00573   0.02762  -0.75333
   D48       -2.98164   0.00003   0.01989   0.00442   0.02425  -2.95739
   D49        1.29918   0.00003   0.02307   0.00612   0.02922   1.32840
   D50        0.01429  -0.00003   0.00030   0.00017   0.00049   0.01478
   D51       -3.09336   0.00000   0.00294   0.00013   0.00306  -3.09030
   D52       -0.43233  -0.00007  -0.03201  -0.00858  -0.04067  -0.47300
   D53        1.76677   0.00001  -0.02817  -0.00734  -0.03556   1.73120
   D54       -2.54919  -0.00001  -0.03153  -0.00848  -0.04012  -2.58932
   D55        1.60017  -0.00009  -0.03248  -0.00888  -0.04133   1.55884
   D56       -2.48392   0.00000  -0.02864  -0.00763  -0.03622  -2.52014
   D57       -0.51669  -0.00002  -0.03200  -0.00878  -0.04078  -0.55748
   D58       -2.51344  -0.00010  -0.03425  -0.00704  -0.04131  -2.55475
   D59       -0.31434  -0.00002  -0.03041  -0.00580  -0.03620  -0.35054
   D60        1.65288  -0.00004  -0.03378  -0.00695  -0.04076   1.61212
   D61       -1.85087  -0.00002   0.02400   0.00521   0.02925  -1.82162
   D62        0.86185  -0.00004   0.00296   0.00492   0.00788   0.86973
   D63        2.43728   0.00001   0.02140   0.00542   0.02672   2.46400
   D64       -1.13318  -0.00002   0.00035   0.00513   0.00535  -1.12783
   D65        0.26824  -0.00001   0.02402   0.00439   0.02831   0.29655
   D66        2.98096  -0.00004   0.00297   0.00410   0.00694   2.98790
         Item               Value     Threshold  Converged?
 Maximum Force            0.000478     0.000450     NO 
 RMS     Force            0.000074     0.000300     YES
 Maximum Displacement     0.126598     0.001800     NO 
 RMS     Displacement     0.036235     0.001200     NO 
 Predicted change in Energy=-6.345172D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 27 00:48:32 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.088060   -1.367739    0.523977
      2          6           0        2.267530   -1.103090   -0.955234
      3          6           0        3.718839   -1.164079   -1.410250
      4          1           0        3.767658   -0.984204   -2.478769
      5          1           0        4.140492   -2.140846   -1.206175
      6          1           0        4.319065   -0.414061   -0.902791
      7          7           0        1.613503    0.176262   -1.275117
      8          1           0        1.702044   -1.889728   -1.450192
      9          1           0        1.325271    0.173810   -2.243506
     10          1           0        2.271744    0.939065   -1.183858
     11          8           0        2.825200   -2.349539    0.977257
     12          1           0        2.636174   -2.506160    1.908403
     13          8           0        1.302406   -0.755220    1.217569
     14          1           0       -4.231069    0.298592    0.497952
     15          6           0       -3.835020   -0.298302    1.314528
     16          8           0       -1.023762   -0.982413   -0.802335
     17          1           0       -2.116066    1.489564    0.822447
     18          1           0       -4.013335    0.224102    2.247866
     19          1           0       -4.363724   -1.243481    1.341930
     20          6           0       -1.983476   -1.283690   -0.109956
     21          1           0       -1.277949    0.955294    2.091071
     22          7           0       -1.551887    0.715979    1.149013
     23          6           0       -2.340226   -0.527096    1.146879
     24          1           0       -2.441525   -2.766934   -1.159087
     25          8           0       -2.748406   -2.301524   -0.372937
     26          1           0       -1.977799   -1.152095    1.960872
     27         29           0        0.066756    0.629959   -0.059301
     28         17           0        0.583542    2.844624    0.127594
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.513378   0.000000
     3  C    2.538139   1.522188   0.000000
     4  H    3.461883   2.141420   1.084653   0.000000
     5  H    2.793492   2.155897   1.083287   1.759636   0.000000
     6  H    2.814703   2.164788   1.086422   1.764318   1.762304
     7  N    2.417826   1.472012   2.499443   2.726875   3.429200
     8  H    2.078177   1.087914   2.143740   2.478852   2.463459
     9  H    3.258401   2.044009   2.865909   2.713227   3.789348
    10  H    2.876071   2.054917   2.562918   2.759260   3.602577
    11  O    1.308729   2.366252   2.811422   3.833599   2.557522
    12  H    1.874318   3.210127   3.739893   4.779528   3.478078
    13  O    1.213879   2.402821   3.593292   4.448912   3.981109
    14  H    6.535191   6.805017   8.305521   8.630531   8.884702
    15  C    6.070547   6.560536   8.076805   8.524101   8.564911
    16  O    3.404558   3.297051   4.784854   5.076233   5.307972
    17  H    5.091948   5.394248   6.787700   7.185803   7.512636
    18  H    6.537031   7.174298   8.665759   9.183950   9.165603
    19  H    6.504614   7.019274   8.538655   8.988011   8.922992
    20  C    4.121449   4.337991   5.849912   6.227079   6.280079
    21  H    4.379758   5.107577   6.459016   7.078365   7.058146
    22  N    4.240490   4.724914   6.153454   6.659503   6.790547
    23  C    4.550209   5.097260   6.607339   7.117620   7.081014
    24  H    5.030664   4.998513   6.370425   6.593454   6.611894
    25  O    5.006776   5.189887   6.647936   6.973446   6.940966
    26  H    4.317682   5.150621   6.619388   7.262843   6.959979
    27  Cu   2.901151   2.941013   4.287347   4.707018   5.058458
    28  Cl   4.490512   4.426373   5.316461   5.620645   6.267834
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.794132   0.000000
     8  H    3.053856   2.075285   0.000000
     9  H    3.332554   1.010376   2.242654   0.000000
    10  H    2.470116   1.011671   2.897855   1.613778   0.000000
    11  O    3.084200   3.594589   2.713929   4.357797   3.973871
    12  H    3.887392   4.286729   3.540161   5.112637   4.643756
    13  O    3.703046   2.679165   2.926391   3.583665   3.094684
    14  H    8.693374   6.108826   6.617087   6.197102   6.747242
    15  C    8.450977   6.051271   6.390258   6.285786   6.713091
    16  O    5.373911   2.919112   2.944989   2.988609   3.833797
    17  H    6.929007   4.475960   5.582335   4.793127   4.856046
    18  H    8.931002   6.638901   7.128076   6.976795   7.196536
    19  H    9.006527   6.677712   6.708735   6.872316   7.427823
    20  C    6.411464   4.053063   3.968196   4.198113   4.919432
    21  H    6.493452   4.505398   5.432776   5.116252   4.829674
    22  N    6.320994   4.023356   4.912600   4.481202   4.484664
    23  C    6.968506   4.689643   4.994146   5.042008   5.371428
    24  H    7.162909   5.011897   4.245397   4.900274   5.995827
    25  O    7.334331   5.097019   4.597452   5.120659   6.030002
    26  H    6.956706   5.013343   5.071559   5.508638   5.685147
    27  Cu   4.459101   2.019028   3.310221   2.561773   2.494423
    28  Cl   5.063088   3.185683   5.114152   3.647674   2.863755
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.962961   0.000000
    13  O    2.217771   2.306942   0.000000
    14  H    7.552037   7.550830   5.678707   0.000000
    15  C    6.977095   6.863212   5.158616   1.086248   0.000000
    16  O    4.455389   4.802607   3.089124   3.690330   3.585009
    17  H    6.259296   6.303086   4.108664   2.448867   2.528521
    18  H    7.416444   7.196217   5.502516   1.764980   1.084352
    19  H    7.282649   7.135392   5.688487   1.762919   1.083347
    20  C    5.043950   5.187424   3.583102   2.815110   2.535421
    21  H    5.385011   5.228326   3.216690   3.419094   2.951802
    22  N    5.346568   5.338418   3.211870   2.788568   2.503769
    23  C    5.480118   5.409359   3.650452   2.162905   1.521468
    24  H    5.698822   5.938057   4.869548   3.917358   3.762279
    25  O    5.735016   5.851503   4.618424   3.117265   2.835695
    26  H    5.046798   4.808845   3.386702   3.053171   2.143827
    27  Cu   4.190570   4.506552   2.252986   4.346451   4.239450
    28  Cl   5.720690   6.001289   3.829319   5.458931   5.550720
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.153366   0.000000
    18  H    4.438125   2.689395   0.000000
    19  H    3.977609   3.576502   1.759911   0.000000
    20  C    1.221150   2.928804   3.457324   2.788399   0.000000
    21  H    3.491579   1.611611   2.835765   3.862361   3.217971
    22  N    2.640305   1.011621   2.740100   3.432656   2.402071
    23  C    2.395794   2.054854   2.139104   2.155411   1.509748
    24  H    2.306911   4.706397   4.798355   3.502977   1.873632
    25  O    2.213331   4.025064   3.853237   2.582533   1.300101
    26  H    2.928189   2.879843   2.473801   2.466592   2.075013
    27  Cu   2.083524   2.506215   4.704773   5.010227   2.805008
    28  Cl   4.253752   3.099498   5.700348   6.531665   4.867133
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.009845   0.000000
    23  C    2.053634   1.471978   0.000000
    24  H    5.076654   4.271939   3.216304   0.000000
    25  O    4.340558   3.585152   2.371717   0.963750   0.000000
    26  H    2.224373   2.080917   1.088375   3.543570   2.713242
    27  Cu   2.556986   2.021739   2.930394   4.363471   4.076407
    28  Cl   3.299993   3.183470   4.577757   6.503550   6.151036
                   26         27         28
    26  H    0.000000
    27  Cu   3.381867   0.000000
    28  Cl   5.088727   2.281828   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.65D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.931917   -1.065527    0.868910
      2          6           0        2.387936   -0.810269   -0.551373
      3          6           0        3.901961   -0.775616   -0.704950
      4          1           0        4.153130   -0.608178   -1.746751
      5          1           0        4.337345   -1.717274   -0.393129
      6          1           0        4.336789    0.021987   -0.109076
      7          7           0        1.728835    0.415185   -1.031651
      8          1           0        1.986954   -1.641776   -1.127019
      9          1           0        1.642469    0.378511   -2.037661
     10          1           0        2.303389    1.223619   -0.832150
     11          8           0        2.625727   -1.986430    1.488051
     12          1           0        2.263689   -2.142512    2.366607
     13          8           0        0.983944   -0.499829    1.373720
     14          1           0       -4.348210    0.151816   -0.467803
     15          6           0       -4.086342   -0.403918    0.428031
     16          8           0       -0.867286   -0.919118   -1.063457
     17          1           0       -2.425273    1.493107    0.239448
     18          1           0       -4.483155    0.118058    1.291687
     19          1           0       -4.546183   -1.383438    0.375812
     20          6           0       -1.924826   -1.277115   -0.568832
     21          1           0       -1.826618    1.037436    1.664674
     22          7           0       -1.888693    0.765894    0.694005
     23          6           0       -2.576659   -0.529436    0.569337
     24          1           0       -2.063176   -2.803866   -1.646044
     25          8           0       -2.552210   -2.349900   -0.950649
     26          1           0       -2.345274   -1.115604    1.456709
     27         29           0       -0.057684    0.776485   -0.163154
     28         17           0        0.263567    3.024470    0.060684
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6383902      0.3936703      0.2927666
 Leave Link  202 at Tue Jul 27 00:48:32 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1572.4947255061 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2190
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.33D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     146
 GePol: Fraction of low-weight points (<1% of avg)   =       6.67%
 GePol: Cavity surface area                          =    296.175 Ang**2
 GePol: Cavity volume                                =    305.487 Ang**3
 Leave Link  301 at Tue Jul 27 00:48:32 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.95D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.55D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul 27 00:48:34 2021, MaxMem=  4294967296 cpu:        17.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 27 00:48:34 2021, MaxMem=  4294967296 cpu:         3.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30269.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999990   -0.003710    0.000906    0.002202 Ang=  -0.51 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05818187643    
 Leave Link  401 at Tue Jul 27 00:48:37 2021, MaxMem=  4294967296 cpu:        37.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14388300.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.88D-15 for   2169.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.13D-15 for   2170    644.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.00D-15 for   2177.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.77D-09 for   1672   1611.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.66D-15 for    135.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.32D-15 for   1821   1318.
 Iteration    2 A^-1*A deviation from unit magnitude is 9.99D-16 for     78.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.99D-16 for   2170    644.
 E= -2747.59874226328    
 DIIS: error= 1.40D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.59874226328     IErMin= 1 ErrMin= 1.40D-03
 ErrMax= 1.40D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.90D-03 BMatP= 7.90D-03
 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.40D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.478 Goal=   None    Shift=    0.000
 Gap=     0.476 Goal=   None    Shift=    0.000
 GapD=    0.476 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.40D-03 MaxDP=2.16D-01              OVMax= 8.68D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.13D-03    CP:  9.90D-01
 E= -2747.60097134050     Delta-E=       -0.002229077223 Rises=F Damp=F
 DIIS: error= 1.86D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.60097134050     IErMin= 2 ErrMin= 1.86D-04
 ErrMax= 1.86D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-04 BMatP= 7.90D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.86D-03
 Coeff-Com: -0.874D-01 0.109D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.872D-01 0.109D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.09D-04 MaxDP=2.77D-02 DE=-2.23D-03 OVMax= 2.39D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.21D-04    CP:  9.89D-01  1.12D+00
 E= -2747.60105213304     Delta-E=       -0.000080792538 Rises=F Damp=F
 DIIS: error= 7.63D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.60105213304     IErMin= 3 ErrMin= 7.63D-05
 ErrMax= 7.63D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-05 BMatP= 1.53D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.314D-01 0.267D+00 0.765D+00
 Coeff:     -0.314D-01 0.267D+00 0.765D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.13D-05 MaxDP=4.74D-03 DE=-8.08D-05 OVMax= 8.01D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.88D-05    CP:  9.89D-01  1.13D+00  1.04D+00
 E= -2747.60105683291     Delta-E=       -0.000004699868 Rises=F Damp=F
 DIIS: error= 6.60D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.60105683291     IErMin= 4 ErrMin= 6.60D-05
 ErrMax= 6.60D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-05 BMatP= 2.80D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.539D-03-0.792D-01 0.437D+00 0.641D+00
 Coeff:      0.539D-03-0.792D-01 0.437D+00 0.641D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.34D-05 MaxDP=2.10D-03 DE=-4.70D-06 OVMax= 4.52D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.96D-05    CP:  9.89D-01  1.12D+00  1.13D+00  8.65D-01
 E= -2747.60106030213     Delta-E=       -0.000003469225 Rises=F Damp=F
 DIIS: error= 1.80D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.60106030213     IErMin= 5 ErrMin= 1.80D-05
 ErrMax= 1.80D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-07 BMatP= 1.59D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.173D-02-0.408D-01 0.108D+00 0.213D+00 0.718D+00
 Coeff:      0.173D-02-0.408D-01 0.108D+00 0.213D+00 0.718D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.10D-05 MaxDP=3.44D-03 DE=-3.47D-06 OVMax= 2.00D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  9.84D-06    CP:  9.88D-01  1.13D+00  1.17D+00  9.24D-01  7.32D-01
 E= -2747.60106066011     Delta-E=       -0.000000357983 Rises=F Damp=F
 DIIS: error= 1.44D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.60106066011     IErMin= 6 ErrMin= 1.44D-05
 ErrMax= 1.44D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-07 BMatP= 5.77D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.530D-03 0.123D-02-0.507D-01-0.557D-01 0.255D+00 0.850D+00
 Coeff:      0.530D-03 0.123D-02-0.507D-01-0.557D-01 0.255D+00 0.850D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.06D-05 MaxDP=1.20D-03 DE=-3.58D-07 OVMax= 2.51D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.97D-06    CP:  9.88D-01  1.13D+00  1.18D+00  9.87D-01  1.07D+00
                    CP:  1.36D+00
 E= -2747.60106095599     Delta-E=       -0.000000295881 Rises=F Damp=F
 DIIS: error= 1.42D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.60106095599     IErMin= 7 ErrMin= 1.42D-05
 ErrMax= 1.42D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-07 BMatP= 2.38D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.380D-03 0.148D-01-0.578D-01-0.953D-01-0.129D+00 0.330D+00
 Coeff-Com:  0.938D+00
 Coeff:     -0.380D-03 0.148D-01-0.578D-01-0.953D-01-0.129D+00 0.330D+00
 Coeff:      0.938D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.76D-05 MaxDP=2.70D-03 DE=-2.96D-07 OVMax= 2.82D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.75D-06    CP:  9.88D-01  1.13D+00  1.20D+00  1.06D+00  1.12D+00
                    CP:  2.21D+00  1.48D+00
 E= -2747.60106123026     Delta-E=       -0.000000274267 Rises=F Damp=F
 DIIS: error= 1.15D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.60106123026     IErMin= 8 ErrMin= 1.15D-05
 ErrMax= 1.15D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-07 BMatP= 1.44D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.482D-03 0.562D-02 0.686D-02-0.539D-02-0.210D+00-0.378D+00
 Coeff-Com:  0.422D+00 0.116D+01
 Coeff:     -0.482D-03 0.562D-02 0.686D-02-0.539D-02-0.210D+00-0.378D+00
 Coeff:      0.422D+00 0.116D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.04D-05 MaxDP=2.77D-03 DE=-2.74D-07 OVMax= 3.91D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.98D-06    CP:  9.88D-01  1.14D+00  1.22D+00  1.14D+00  1.41D+00
                    CP:  3.00D+00  2.79D+00  1.89D+00
 E= -2747.60106153658     Delta-E=       -0.000000306321 Rises=F Damp=F
 DIIS: error= 9.92D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.60106153658     IErMin= 9 ErrMin= 9.92D-06
 ErrMax= 9.92D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.67D-08 BMatP= 1.04D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.311D-03-0.193D-01 0.884D-01 0.141D+00 0.974D-01-0.700D+00
 Coeff-Com: -0.130D+01 0.681D+00 0.201D+01
 Coeff:      0.311D-03-0.193D-01 0.884D-01 0.141D+00 0.974D-01-0.700D+00
 Coeff:     -0.130D+01 0.681D+00 0.201D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.29D-05 MaxDP=7.95D-03 DE=-3.06D-07 OVMax= 9.04D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.49D-05    CP:  9.87D-01  1.15D+00  1.29D+00  1.34D+00  1.79D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.60106197711     Delta-E=       -0.000000440529 Rises=F Damp=F
 DIIS: error= 3.97D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.60106197711     IErMin=10 ErrMin= 3.97D-06
 ErrMax= 3.97D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-08 BMatP= 6.67D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.337D-03-0.108D-01 0.345D-01 0.623D-01 0.132D+00-0.145D+00
 Coeff-Com: -0.730D+00-0.209D+00 0.872D+00 0.993D+00
 Coeff:      0.337D-03-0.108D-01 0.345D-01 0.623D-01 0.132D+00-0.145D+00
 Coeff:     -0.730D+00-0.209D+00 0.872D+00 0.993D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.38D-05 MaxDP=3.42D-03 DE=-4.41D-07 OVMax= 4.37D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.05D-06    CP:  9.87D-01  1.15D+00  1.31D+00  1.43D+00  2.04D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.48D+00
 E= -2747.60106205094     Delta-E=       -0.000000073827 Rises=F Damp=F
 DIIS: error= 1.37D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.60106205094     IErMin=11 ErrMin= 1.37D-06
 ErrMax= 1.37D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-09 BMatP= 1.59D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.205D-04 0.110D-02-0.864D-02-0.119D-01 0.139D-01 0.100D+00
 Coeff-Com:  0.708D-01-0.180D+00-0.177D+00 0.244D+00 0.947D+00
 Coeff:      0.205D-04 0.110D-02-0.864D-02-0.119D-01 0.139D-01 0.100D+00
 Coeff:      0.708D-01-0.180D+00-0.177D+00 0.244D+00 0.947D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.48D-06 MaxDP=7.90D-04 DE=-7.38D-08 OVMax= 8.53D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.55D-07    CP:  9.87D-01  1.15D+00  1.32D+00  1.45D+00  2.09D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.59D+00
                    CP:  1.21D+00
 E= -2747.60106205508     Delta-E=       -0.000000004142 Rises=F Damp=F
 DIIS: error= 7.22D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.60106205508     IErMin=12 ErrMin= 7.22D-07
 ErrMax= 7.22D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-10 BMatP= 1.85D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.260D-04 0.145D-02-0.637D-02-0.101D-01-0.838D-02 0.507D-01
 Coeff-Com:  0.881D-01-0.301D-01-0.154D+00-0.919D-02 0.318D+00 0.759D+00
 Coeff:     -0.260D-04 0.145D-02-0.637D-02-0.101D-01-0.838D-02 0.507D-01
 Coeff:      0.881D-01-0.301D-01-0.154D+00-0.919D-02 0.318D+00 0.759D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.64D-07 MaxDP=1.08D-04 DE=-4.14D-09 OVMax= 1.73D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.27D-07    CP:  9.87D-01  1.15D+00  1.32D+00  1.46D+00  2.09D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.60D+00
                    CP:  1.24D+00  1.28D+00
 E= -2747.60106205566     Delta-E=       -0.000000000577 Rises=F Damp=F
 DIIS: error= 5.88D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.60106205566     IErMin=13 ErrMin= 5.88D-07
 ErrMax= 5.88D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-10 BMatP= 5.31D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.122D-04-0.237D-04 0.130D-02 0.156D-02-0.621D-02-0.187D-01
 Coeff-Com: -0.715D-02 0.543D-01 0.165D-01-0.705D-01-0.219D+00 0.151D+00
 Coeff-Com:  0.110D+01
 Coeff:     -0.122D-04-0.237D-04 0.130D-02 0.156D-02-0.621D-02-0.187D-01
 Coeff:     -0.715D-02 0.543D-01 0.165D-01-0.705D-01-0.219D+00 0.151D+00
 Coeff:      0.110D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.61D-07 MaxDP=3.89D-05 DE=-5.77D-10 OVMax= 1.86D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.32D-07    CP:  9.87D-01  1.15D+00  1.32D+00  1.46D+00  2.10D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.60D+00
                    CP:  1.25D+00  1.55D+00  2.05D+00
 E= -2747.60106205627     Delta-E=       -0.000000000612 Rises=F Damp=F
 DIIS: error= 4.82D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.60106205627     IErMin=14 ErrMin= 4.82D-07
 ErrMax= 4.82D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-10 BMatP= 2.96D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.194D-04-0.122D-02 0.551D-02 0.870D-02 0.559D-02-0.458D-01
 Coeff-Com: -0.737D-01 0.359D-01 0.129D+00-0.574D-02-0.307D+00-0.591D+00
 Coeff-Com:  0.253D+00 0.159D+01
 Coeff:      0.194D-04-0.122D-02 0.551D-02 0.870D-02 0.559D-02-0.458D-01
 Coeff:     -0.737D-01 0.359D-01 0.129D+00-0.574D-02-0.307D+00-0.591D+00
 Coeff:      0.253D+00 0.159D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.72D-07 MaxDP=4.06D-05 DE=-6.12D-10 OVMax= 3.17D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.64D-07    CP:  9.87D-01  1.15D+00  1.32D+00  1.46D+00  2.11D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.61D+00
                    CP:  1.27D+00  1.80D+00  3.00D+00  2.38D+00
 E= -2747.60106205715     Delta-E=       -0.000000000881 Rises=F Damp=F
 DIIS: error= 3.30D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.60106205715     IErMin=15 ErrMin= 3.30D-07
 ErrMax= 3.30D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-10 BMatP= 2.03D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.213D-04-0.690D-03 0.217D-02 0.378D-02 0.863D-02-0.113D-01
 Coeff-Com: -0.358D-01-0.261D-01 0.627D-01 0.545D-01 0.152D-02-0.454D+00
 Coeff-Com: -0.741D+00 0.878D+00 0.126D+01
 Coeff:      0.213D-04-0.690D-03 0.217D-02 0.378D-02 0.863D-02-0.113D-01
 Coeff:     -0.358D-01-0.261D-01 0.627D-01 0.545D-01 0.152D-02-0.454D+00
 Coeff:     -0.741D+00 0.878D+00 0.126D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.30D-07 MaxDP=5.77D-05 DE=-8.81D-10 OVMax= 3.44D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.82D-07    CP:  9.87D-01  1.15D+00  1.32D+00  1.47D+00  2.12D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.61D+00
                    CP:  1.30D+00  2.01D+00  3.00D+00  3.00D+00  2.49D+00
 E= -2747.60106205761     Delta-E=       -0.000000000462 Rises=F Damp=F
 DIIS: error= 1.51D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.60106205761     IErMin=16 ErrMin= 1.51D-07
 ErrMax= 1.51D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-11 BMatP= 1.13D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.321D-05 0.462D-03-0.245D-02-0.376D-02 0.347D-03 0.224D-01
 Coeff-Com:  0.312D-01-0.342D-01-0.508D-01 0.249D-01 0.183D+00 0.173D+00
 Coeff-Com: -0.460D+00-0.606D+00 0.521D+00 0.120D+01
 Coeff:     -0.321D-05 0.462D-03-0.245D-02-0.376D-02 0.347D-03 0.224D-01
 Coeff:      0.312D-01-0.342D-01-0.508D-01 0.249D-01 0.183D+00 0.173D+00
 Coeff:     -0.460D+00-0.606D+00 0.521D+00 0.120D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.91D-07 MaxDP=4.84D-05 DE=-4.62D-10 OVMax= 2.55D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.15D-07    CP:  9.87D-01  1.15D+00  1.32D+00  1.47D+00  2.14D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.61D+00
                    CP:  1.32D+00  2.12D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.85D+00
 E= -2747.60106205776     Delta-E=       -0.000000000150 Rises=F Damp=F
 DIIS: error= 4.50D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.60106205776     IErMin=17 ErrMin= 4.50D-08
 ErrMax= 4.50D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-12 BMatP= 3.47D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.376D-05 0.224D-03-0.992D-03-0.159D-02-0.940D-03 0.726D-02
 Coeff-Com:  0.145D-01-0.763D-02-0.214D-01-0.375D-03 0.514D-01 0.108D+00
 Coeff-Com: -0.301D-01-0.285D+00-0.188D-01 0.332D+00 0.853D+00
 Coeff:     -0.376D-05 0.224D-03-0.992D-03-0.159D-02-0.940D-03 0.726D-02
 Coeff:      0.145D-01-0.763D-02-0.214D-01-0.375D-03 0.514D-01 0.108D+00
 Coeff:     -0.301D-01-0.285D+00-0.188D-01 0.332D+00 0.853D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.66D-08 MaxDP=1.17D-05 DE=-1.50D-10 OVMax= 3.61D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.49D-08    CP:  9.87D-01  1.15D+00  1.32D+00  1.47D+00  2.14D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.61D+00
                    CP:  1.32D+00  2.12D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.96D+00  1.23D+00
 E= -2747.60106205775     Delta-E=        0.000000000015 Rises=F Damp=F
 DIIS: error= 3.30D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2747.60106205776     IErMin=18 ErrMin= 3.30D-08
 ErrMax= 3.30D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-12 BMatP= 4.50D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.398D-06-0.900D-04 0.494D-03 0.748D-03-0.745D-04-0.507D-02
 Coeff-Com: -0.538D-02 0.649D-02 0.110D-01-0.644D-02-0.395D-01-0.321D-01
 Coeff-Com:  0.111D+00 0.121D+00-0.130D+00-0.263D+00 0.627D-01 0.117D+01
 Coeff:      0.398D-06-0.900D-04 0.494D-03 0.748D-03-0.745D-04-0.507D-02
 Coeff:     -0.538D-02 0.649D-02 0.110D-01-0.644D-02-0.395D-01-0.321D-01
 Coeff:      0.111D+00 0.121D+00-0.130D+00-0.263D+00 0.627D-01 0.117D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.97D-08 MaxDP=8.05D-06 DE= 1.55D-11 OVMax= 1.11D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.15D-08    CP:  9.87D-01  1.15D+00  1.32D+00  1.47D+00  2.14D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.61D+00
                    CP:  1.32D+00  2.10D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.93D+00  1.30D+00  1.79D+00
 E= -2747.60106205781     Delta-E=       -0.000000000060 Rises=F Damp=F
 DIIS: error= 2.89D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.60106205781     IErMin=19 ErrMin= 2.89D-08
 ErrMax= 2.89D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.89D-13 BMatP= 1.29D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.875D-06-0.502D-04 0.222D-03 0.347D-03 0.253D-03-0.161D-02
 Coeff-Com: -0.312D-02 0.142D-02 0.479D-02 0.192D-03-0.109D-01-0.236D-01
 Coeff-Com:  0.454D-02 0.606D-01 0.928D-02-0.691D-01-0.204D+00-0.355D-01
 Coeff-Com:  0.127D+01
 Coeff:      0.875D-06-0.502D-04 0.222D-03 0.347D-03 0.253D-03-0.161D-02
 Coeff:     -0.312D-02 0.142D-02 0.479D-02 0.192D-03-0.109D-01-0.236D-01
 Coeff:      0.454D-02 0.606D-01 0.928D-02-0.691D-01-0.204D+00-0.355D-01
 Coeff:      0.127D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.37D-08 MaxDP=2.73D-06 DE=-6.00D-11 OVMax= 8.05D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  5.56D-09    CP:  9.87D-01  1.15D+00  1.32D+00  1.47D+00  2.14D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.61D+00
                    CP:  1.32D+00  2.10D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.92D+00  1.30D+00  2.14D+00  1.54D+00
 E= -2747.60106205783     Delta-E=       -0.000000000020 Rises=F Damp=F
 DIIS: error= 2.39D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.60106205783     IErMin=20 ErrMin= 2.39D-08
 ErrMax= 2.39D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-13 BMatP= 4.89D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.172D-07 0.272D-04-0.157D-03-0.236D-03 0.571D-04 0.171D-02
 Coeff-Com:  0.160D-02-0.226D-02-0.355D-02 0.250D-02 0.137D-01 0.909D-02
 Coeff-Com: -0.422D-01-0.393D-01 0.523D-01 0.946D-01-0.476D-01-0.462D+00
 Coeff-Com:  0.141D+00 0.128D+01
 Coeff:     -0.172D-07 0.272D-04-0.157D-03-0.236D-03 0.571D-04 0.171D-02
 Coeff:      0.160D-02-0.226D-02-0.355D-02 0.250D-02 0.137D-01 0.909D-02
 Coeff:     -0.422D-01-0.393D-01 0.523D-01 0.946D-01-0.476D-01-0.462D+00
 Coeff:      0.141D+00 0.128D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.08D-08 MaxDP=2.68D-06 DE=-2.00D-11 OVMax= 7.76D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.60106205793     Delta-E=       -0.000000000105 Rises=F Damp=F
 DIIS: error= 1.88D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.60106205793     IErMin=20 ErrMin= 1.88D-08
 ErrMax= 1.88D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-13 BMatP= 2.79D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.266D-04-0.139D-03-0.208D-03-0.905D-04 0.121D-02 0.167D-02
 Coeff-Com: -0.109D-02-0.318D-02 0.720D-03 0.854D-02 0.130D-01-0.128D-01
 Coeff-Com: -0.380D-01 0.816D-02 0.571D-01 0.879D-01-0.101D+00-0.620D+00
 Coeff-Com:  0.344D+00 0.125D+01
 Coeff:      0.266D-04-0.139D-03-0.208D-03-0.905D-04 0.121D-02 0.167D-02
 Coeff:     -0.109D-02-0.318D-02 0.720D-03 0.854D-02 0.130D-01-0.128D-01
 Coeff:     -0.380D-01 0.816D-02 0.571D-01 0.879D-01-0.101D+00-0.620D+00
 Coeff:      0.344D+00 0.125D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.33D-08 MaxDP=5.91D-06 DE=-1.05D-10 OVMax= 7.53D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.79D-08    CP:  1.00D+00
 E= -2747.60106205798     Delta-E=       -0.000000000044 Rises=F Damp=F
 DIIS: error= 1.39D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.60106205798     IErMin=20 ErrMin= 1.39D-08
 ErrMax= 1.39D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.49D-14 BMatP= 1.74D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.194D-04 0.273D-04-0.143D-03-0.489D-03-0.850D-04 0.125D-02
 Coeff-Com:  0.457D-03-0.162D-02-0.580D-02-0.379D-03 0.262D-01 0.144D-01
 Coeff-Com: -0.373D-01-0.526D-01 0.547D-01 0.351D+00-0.144D+00-0.107D+01
 Coeff-Com: -0.783D-01 0.194D+01
 Coeff:      0.194D-04 0.273D-04-0.143D-03-0.489D-03-0.850D-04 0.125D-02
 Coeff:      0.457D-03-0.162D-02-0.580D-02-0.379D-03 0.262D-01 0.144D-01
 Coeff:     -0.373D-01-0.526D-01 0.547D-01 0.351D+00-0.144D+00-0.107D+01
 Coeff:     -0.783D-01 0.194D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.36D-08 MaxDP=4.87D-06 DE=-4.37D-11 OVMax= 1.10D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.14D-08    CP:  1.00D+00  2.26D+00
 E= -2747.60106205794     Delta-E=        0.000000000036 Rises=F Damp=F
 DIIS: error= 6.31D-09 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.60106205798     IErMin=20 ErrMin= 6.31D-09
 ErrMax= 6.31D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-14 BMatP= 9.49D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-6.10D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-6.18D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-6.76D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-6.88D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-6.95D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.188D-03-0.303D-03-0.822D-03-0.327D-03 0.216D-02 0.359D-02
 Coeff-Com: -0.934D-03-0.741D-02-0.319D-01-0.881D-02 0.214D+00-0.496D-01
 Coeff-Com: -0.451D+00-0.495D-01 0.138D+01
 Coeff:      0.188D-03-0.303D-03-0.822D-03-0.327D-03 0.216D-02 0.359D-02
 Coeff:     -0.934D-03-0.741D-02-0.319D-01-0.881D-02 0.214D+00-0.496D-01
 Coeff:     -0.451D+00-0.495D-01 0.138D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.30D-08 MaxDP=1.40D-06 DE= 3.64D-11 OVMax= 5.41D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  6.17D-09    CP:  1.00D+00  2.69D+00  1.73D+00
 E= -2747.60106205795     Delta-E=       -0.000000000011 Rises=F Damp=F
 DIIS: error= 2.54D-09 at cycle  24 NSaved=  16.
 NSaved=16 IEnMin=14 EnMin= -2747.60106205798     IErMin=16 ErrMin= 2.54D-09
 ErrMax= 2.54D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-14 BMatP= 2.80D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-6.72D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.844D-04 0.377D-03 0.803D-04-0.360D-02-0.215D-02 0.685D-02
 Coeff-Com:  0.836D-02-0.191D-01-0.663D-01 0.113D+00 0.221D+00-0.157D+00
 Coeff-Com: -0.529D+00 0.392D+00 0.104D+01
 Coeff:     -0.844D-04 0.377D-03 0.803D-04-0.360D-02-0.215D-02 0.685D-02
 Coeff:      0.836D-02-0.191D-01-0.663D-01 0.113D+00 0.221D+00-0.157D+00
 Coeff:     -0.529D+00 0.392D+00 0.104D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.87D-09 MaxDP=5.32D-07 DE=-1.09D-11 OVMax= 2.75D-07

 Error on total polarization charges =  0.01487
 SCF Done:  E(UBHandHLYP) =  -2747.60106206     A.U. after   24 cycles
            NFock= 24  Conv=0.49D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739201759439D+03 PE=-9.651842597198D+03 EE= 2.592545050196D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Tue Jul 27 00:52:12 2021, MaxMem=  4294967296 cpu:      3416.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14160966D+03


 **** Warning!!: The largest beta MO coefficient is  0.13880744D+03

 Leave Link  801 at Tue Jul 27 00:52:12 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul 27 00:52:14 2021, MaxMem=  4294967296 cpu:        26.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 27 00:52:14 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     270
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 27 00:56:43 2021, MaxMem=  4294967296 cpu:      4248.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.10D+02 2.86D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.01D+01 5.30D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.37D-01 2.02D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.67D-03 8.42D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 5.69D-05 7.47D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.62D-07 4.70D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.97D-09 4.52D-06.
     29 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 5.24D-11 5.87D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.74D-13 2.89D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.20D-15 3.51D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.75D-15 3.08D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   624 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.29 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 27 01:14:30 2021, MaxMem=  4294967296 cpu:     17031.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     270
 Leave Link  701 at Tue Jul 27 01:14:39 2021, MaxMem=  4294967296 cpu:       141.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 27 01:14:39 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 27 01:18:13 2021, MaxMem=  4294967296 cpu:      3419.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-8.55201054D-01-3.90079251D+00-5.00048300D-01
 Polarizability= 1.66060933D+02 1.35677272D-01 1.62985593D+02
                -9.40582232D+00 2.25291678D+00 1.36822417D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000045824   -0.000062841    0.000015779
      2        6           0.000007542    0.000017110   -0.000002408
      3        6           0.000000953   -0.000004788   -0.000012523
      4        1           0.000005660    0.000003969    0.000008452
      5        1          -0.000001994    0.000008111   -0.000006134
      6        1           0.000006463   -0.000001382   -0.000026131
      7        7           0.000006088    0.000040784   -0.000031309
      8        1           0.000019585    0.000008240    0.000001413
      9        1           0.000002495   -0.000000564    0.000001219
     10        1          -0.000014566    0.000017906    0.000014238
     11        8          -0.000004155    0.000028031   -0.000009330
     12        1           0.000018752    0.000009511   -0.000007563
     13        8          -0.000008558   -0.000055790   -0.000002122
     14        1          -0.000035774   -0.000006604   -0.000016469
     15        6           0.000024675   -0.000018544   -0.000081630
     16        8          -0.000127743   -0.000108210    0.000054093
     17        1          -0.000024508   -0.000000182    0.000037544
     18        1          -0.000026944   -0.000018869    0.000012100
     19        1           0.000012371   -0.000001975   -0.000007659
     20        6           0.000082527    0.000015533    0.000005609
     21        1           0.000021113   -0.000038245    0.000010136
     22        7          -0.000048875    0.000163184   -0.000042127
     23        6           0.000089608   -0.000055242    0.000007936
     24        1           0.000006975   -0.000004086    0.000019852
     25        8           0.000035504    0.000031715    0.000028646
     26        1          -0.000086560    0.000022049   -0.000024214
     27       29           0.000004032    0.000037543    0.000068918
     28       17          -0.000010489   -0.000026363   -0.000016313
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000163184 RMS     0.000039378
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 27 01:18:13 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000441719 RMS     0.000067842
 Search for a local minimum.
 Step number  19 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .67842D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.28D-06 DEPred=-6.35D-06 R= 3.59D-01
 Trust test= 3.59D-01 RLast= 1.58D-01 DXMaxT set to 1.50D+00
 ITU=  0  1  0 -1  0  0  0  1  1  1  1  1  0 -1  0  1  0  1  0
     Eigenvalues ---    0.00079   0.00207   0.00293   0.00322   0.00427
     Eigenvalues ---    0.00441   0.00454   0.01261   0.01322   0.02005
     Eigenvalues ---    0.02041   0.02290   0.02874   0.02903   0.03238
     Eigenvalues ---    0.03423   0.03881   0.03899   0.04103   0.04470
     Eigenvalues ---    0.04605   0.04626   0.04798   0.04895   0.05437
     Eigenvalues ---    0.05509   0.05849   0.06056   0.06063   0.06971
     Eigenvalues ---    0.07108   0.07333   0.08260   0.08679   0.09285
     Eigenvalues ---    0.09413   0.09870   0.10362   0.11271   0.11774
     Eigenvalues ---    0.13022   0.13397   0.14286   0.15603   0.15897
     Eigenvalues ---    0.15962   0.16213   0.17003   0.18239   0.20048
     Eigenvalues ---    0.24766   0.25081   0.26017   0.26283   0.30513
     Eigenvalues ---    0.31567   0.32478   0.34244   0.34404   0.35965
     Eigenvalues ---    0.36075   0.36236   0.36390   0.36591   0.36852
     Eigenvalues ---    0.37188   0.37360   0.47154   0.47193   0.47693
     Eigenvalues ---    0.47915   0.49938   0.51252   0.55160   0.55267
     Eigenvalues ---    0.76759   0.81723   0.89053
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    19   18   17   16
 RFO step:  Lambda=-2.11071456D-06.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC=  4.56D-04 SmlDif=  1.00D-05
 RMS Error=  0.3760510893D-03 NUsed= 4 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.52280    0.46955    0.02469   -0.01704
 Iteration  1 RMS(Cart)=  0.01393138 RMS(Int)=  0.00006451
 Iteration  2 RMS(Cart)=  0.00010180 RMS(Int)=  0.00000696
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000696
 ITry= 1 IFail=0 DXMaxC= 4.75D-02 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85987   0.00001   0.00005   0.00003   0.00008   2.85995
    R2        2.47314  -0.00002   0.00015  -0.00002   0.00013   2.47327
    R3        2.29390  -0.00003  -0.00012   0.00001  -0.00010   2.29379
    R4        2.87652   0.00002  -0.00002  -0.00001  -0.00002   2.87650
    R5        2.78170   0.00011  -0.00011   0.00001  -0.00010   2.78160
    R6        2.05586  -0.00001  -0.00002   0.00003   0.00001   2.05587
    R7        2.04970  -0.00001   0.00001   0.00000   0.00001   2.04970
    R8        2.04712   0.00000   0.00000   0.00000   0.00000   2.04711
    R9        2.05304  -0.00001  -0.00001   0.00000  -0.00002   2.05302
   R10        1.90933   0.00000   0.00001   0.00000   0.00000   1.90934
   R11        1.91178   0.00000   0.00001   0.00001   0.00001   1.91180
   R12        3.81541   0.00010   0.00048   0.00000   0.00048   3.81589
   R13        1.81973  -0.00001  -0.00003   0.00000  -0.00002   1.81971
   R14        2.05271   0.00002   0.00004   0.00000   0.00004   2.05275
   R15        2.04913   0.00001   0.00001   0.00001   0.00002   2.04915
   R16        2.04723  -0.00001  -0.00002   0.00000  -0.00002   2.04721
   R17        2.87516   0.00002   0.00031   0.00001   0.00032   2.87548
   R18        4.05125  -0.00001  -0.00004  -0.00033  -0.00038   4.05087
   R19        2.30764  -0.00013  -0.00013  -0.00003  -0.00015   2.30749
   R20        3.93729   0.00004  -0.00237   0.00023  -0.00214   3.93515
   R21        1.91169   0.00000  -0.00008  -0.00002  -0.00010   1.91159
   R22        2.85301  -0.00009  -0.00016  -0.00008  -0.00023   2.85278
   R23        2.45683  -0.00006   0.00000   0.00001   0.00001   2.45684
   R24        1.90833   0.00001  -0.00001   0.00001   0.00000   1.90833
   R25        2.78164   0.00005   0.00026   0.00002   0.00027   2.78190
   R26        3.82053   0.00006   0.00064   0.00019   0.00083   3.82136
   R27        2.05673  -0.00005  -0.00021  -0.00005  -0.00025   2.05648
   R28        1.82122  -0.00002  -0.00003   0.00000  -0.00004   1.82119
   R29        4.31203  -0.00003  -0.00012  -0.00001  -0.00013   4.31190
    A1        1.98551  -0.00006  -0.00006   0.00007   0.00001   1.98552
    A2        2.14957   0.00006   0.00003  -0.00006  -0.00003   2.14954
    A3        2.14742   0.00000   0.00003   0.00000   0.00002   2.14744
    A4        1.98039  -0.00006   0.00014   0.00014   0.00028   1.98067
    A5        1.88778   0.00019  -0.00011  -0.00006  -0.00017   1.88761
    A6        1.83030  -0.00004  -0.00001  -0.00006  -0.00007   1.83023
    A7        1.97521  -0.00010   0.00008   0.00001   0.00009   1.97530
    A8        1.90775   0.00002  -0.00006   0.00000  -0.00006   1.90769
    A9        1.87404  -0.00001  -0.00006  -0.00003  -0.00009   1.87395
   A10        1.90789   0.00000   0.00008  -0.00002   0.00006   1.90795
   A11        1.92935  -0.00001  -0.00001   0.00001   0.00000   1.92936
   A12        1.93850   0.00003   0.00002   0.00003   0.00005   1.93855
   A13        1.89399   0.00000  -0.00005  -0.00001  -0.00006   1.89393
   A14        1.89736  -0.00002  -0.00003  -0.00002  -0.00005   1.89731
   A15        1.89593  -0.00001  -0.00001   0.00000  -0.00002   1.89592
   A16        1.91019  -0.00017   0.00004  -0.00004   0.00001   1.91020
   A17        1.92477  -0.00007   0.00004  -0.00002   0.00002   1.92479
   A18        1.98758   0.00044   0.00059  -0.00007   0.00052   1.98810
   A19        1.84824   0.00006   0.00006   0.00003   0.00009   1.84833
   A20        1.93816  -0.00014  -0.00043   0.00010  -0.00033   1.93783
   A21        1.84907  -0.00015  -0.00035   0.00001  -0.00034   1.84873
   A22        1.92448   0.00001  -0.00016   0.00002  -0.00014   1.92435
   A23        1.89902   0.00000   0.00003   0.00006   0.00009   1.89911
   A24        1.89705  -0.00002  -0.00004  -0.00004  -0.00009   1.89696
   A25        1.93693   0.00003   0.00005   0.00012   0.00017   1.93710
   A26        2.43618   0.00001   0.00003   0.00019   0.00022   2.43640
   A27        1.89473  -0.00001  -0.00001  -0.00001  -0.00002   1.89471
   A28        1.90588   0.00001   0.00008  -0.00007   0.00000   1.90589
   A29        1.64569   0.00003  -0.00014  -0.00008  -0.00021   1.64547
   A30        1.92950  -0.00001  -0.00010  -0.00005  -0.00016   1.92934
   A31        1.63854  -0.00002   0.00012  -0.00016  -0.00004   1.63851
   A32        1.98239  -0.00002   0.00079   0.00008   0.00085   1.98324
   A33        2.13421   0.00006   0.00085  -0.00002   0.00082   2.13503
   A34        2.14226   0.00000  -0.00019   0.00001  -0.00017   2.14209
   A35        2.00611  -0.00006  -0.00063   0.00000  -0.00062   2.00549
   A36        1.84545   0.00000   0.00012  -0.00010   0.00001   1.84546
   A37        1.92477   0.00003   0.00011   0.00009   0.00021   1.92498
   A38        1.86096   0.00002  -0.00075   0.00002  -0.00072   1.86024
   A39        1.92492   0.00000   0.00015  -0.00010   0.00007   1.92498
   A40        1.92884   0.00005  -0.00117   0.00004  -0.00112   1.92772
   A41        1.97359  -0.00008   0.00143   0.00005   0.00144   1.97502
   A42        1.98149  -0.00010  -0.00174   0.00014  -0.00159   1.97990
   A43        1.98125   0.00006  -0.00067   0.00014  -0.00052   1.98073
   A44        1.87325   0.00003   0.00090   0.00009   0.00097   1.87422
   A45        1.82983   0.00000   0.00075  -0.00008   0.00067   1.83050
   A46        1.88128  -0.00001   0.00113  -0.00010   0.00103   1.88232
   A47        1.93448   0.00000   0.00016  -0.00001   0.00015   1.93463
   A48        1.58312  -0.00001  -0.00079   0.00012  -0.00064   1.58248
   A49        1.66485  -0.00010  -0.00150   0.00017  -0.00130   1.66355
   A50        1.39694   0.00000   0.00093  -0.00004   0.00086   1.39781
   A51        2.68791   0.00001   0.00766  -0.00063   0.00704   2.69495
   A52        1.66200  -0.00003  -0.00133  -0.00016  -0.00147   1.66053
   A53        2.98006   0.00000   0.00015   0.00008   0.00022   2.98029
   A54        3.04942   0.00030   0.00602  -0.00017   0.00585   3.05527
    D1       -0.73283   0.00002   0.00141   0.00107   0.00248  -0.73035
    D2       -2.93950   0.00005   0.00130   0.00100   0.00229  -2.93720
    D3        1.34796  -0.00001   0.00141   0.00110   0.00251   1.35047
    D4        2.44759   0.00003   0.00139   0.00109   0.00247   2.45007
    D5        0.24093   0.00005   0.00127   0.00102   0.00229   0.24322
    D6       -1.75479   0.00000   0.00139   0.00112   0.00251  -1.75229
    D7       -3.08682  -0.00001  -0.00022  -0.00004  -0.00026  -3.08708
    D8        0.01599  -0.00001  -0.00019  -0.00006  -0.00026   0.01573
    D9        3.12294  -0.00007   0.00011  -0.00019  -0.00009   3.12285
   D10        1.03921  -0.00006   0.00012  -0.00018  -0.00006   1.03915
   D11       -1.06669  -0.00007   0.00013  -0.00020  -0.00008  -1.06676
   D12       -1.00056   0.00006   0.00013  -0.00016  -0.00002  -1.00058
   D13       -3.08428   0.00007   0.00015  -0.00014   0.00001  -3.08428
   D14        1.09300   0.00006   0.00015  -0.00017  -0.00001   1.09299
   D15        1.08706   0.00000   0.00007  -0.00020  -0.00013   1.08693
   D16       -0.99667   0.00001   0.00008  -0.00018  -0.00010  -0.99676
   D17       -3.10257   0.00000   0.00009  -0.00021  -0.00011  -3.10268
   D18       -2.67148  -0.00004  -0.00171  -0.00065  -0.00236  -2.67384
   D19        1.58516   0.00002  -0.00184  -0.00065  -0.00248   1.58268
   D20       -0.49071  -0.00004  -0.00181  -0.00060  -0.00241  -0.49312
   D21        1.40203  -0.00004  -0.00187  -0.00079  -0.00266   1.39937
   D22       -0.62451   0.00002  -0.00199  -0.00079  -0.00278  -0.62729
   D23       -2.70038  -0.00004  -0.00196  -0.00074  -0.00271  -2.70309
   D24       -0.70481   0.00000  -0.00180  -0.00077  -0.00257  -0.70739
   D25       -2.73136   0.00006  -0.00193  -0.00077  -0.00270  -2.73406
   D26        1.47596   0.00000  -0.00190  -0.00072  -0.00262   1.47334
   D27       -1.15714   0.00005   0.00369   0.00003   0.00372  -1.15342
   D28        2.42607   0.00006  -0.00367   0.00061  -0.00307   2.42300
   D29        1.00863   0.00005   0.00386   0.00000   0.00387   1.01250
   D30       -1.69134   0.00007  -0.00350   0.00058  -0.00292  -1.69427
   D31        3.00755  -0.00003   0.00352   0.00009   0.00362   3.01117
   D32        0.30758  -0.00002  -0.00384   0.00067  -0.00317   0.30440
   D33       -1.07507   0.00000  -0.00064   0.00002  -0.00062  -1.07568
   D34        1.07069   0.00001  -0.00135   0.00037  -0.00099   1.06970
   D35        3.11477  -0.00003  -0.00076  -0.00008  -0.00083   3.11394
   D36       -1.02265  -0.00001  -0.00147   0.00027  -0.00121  -1.02386
   D37        1.03130  -0.00002  -0.00073   0.00000  -0.00072   1.03058
   D38       -3.10612   0.00000  -0.00145   0.00036  -0.00110  -3.10722
   D39        0.01915   0.00007   0.00187  -0.00044   0.00143   0.02059
   D40       -3.08328   0.00005   0.00086  -0.00040   0.00045  -3.08282
   D41        2.87126   0.00024   0.01107   0.00031   0.01138   2.88264
   D42       -0.17816  -0.00006   0.00505   0.00048   0.00553  -0.17263
   D43       -1.59920   0.00001   0.00999   0.00065   0.01063  -1.58857
   D44        2.42459  -0.00001  -0.01177   0.00044  -0.01133   2.41326
   D45        0.22053  -0.00004  -0.01036   0.00008  -0.01028   0.21025
   D46       -1.77687  -0.00005  -0.01238   0.00019  -0.01219  -1.78906
   D47       -0.75333   0.00002  -0.01083   0.00041  -0.01042  -0.76374
   D48       -2.95739  -0.00002  -0.00941   0.00005  -0.00937  -2.96676
   D49        1.32840  -0.00003  -0.01144   0.00016  -0.01127   1.31713
   D50        0.01478   0.00002  -0.00024  -0.00002  -0.00025   0.01453
   D51       -3.09030   0.00000  -0.00121   0.00001  -0.00119  -3.09150
   D52       -0.47300   0.00006   0.01586   0.00009   0.01594  -0.45706
   D53        1.73120   0.00000   0.01382   0.00044   0.01426   1.74546
   D54       -2.58932   0.00002   0.01564   0.00034   0.01598  -2.57334
   D55        1.55884   0.00007   0.01616  -0.00004   0.01612   1.57496
   D56       -2.52014   0.00001   0.01412   0.00031   0.01443  -2.50571
   D57       -0.55748   0.00002   0.01594   0.00021   0.01616  -0.54132
   D58       -2.55475   0.00007   0.01579  -0.00003   0.01576  -2.53899
   D59       -0.35054   0.00001   0.01374   0.00033   0.01407  -0.33647
   D60        1.61212   0.00002   0.01557   0.00023   0.01580   1.62792
   D61       -1.82162   0.00001  -0.01113  -0.00059  -0.01172  -1.83334
   D62        0.86973   0.00003  -0.00311  -0.00120  -0.00431   0.86542
   D63        2.46400  -0.00002  -0.01028  -0.00050  -0.01079   2.45322
   D64       -1.12783   0.00000  -0.00226  -0.00111  -0.00338  -1.13121
   D65        0.29655   0.00001  -0.01062  -0.00044  -0.01108   0.28547
   D66        2.98790   0.00003  -0.00261  -0.00105  -0.00367   2.98423
         Item               Value     Threshold  Converged?
 Maximum Force            0.000442     0.000450     YES
 RMS     Force            0.000068     0.000300     YES
 Maximum Displacement     0.047526     0.001800     NO 
 RMS     Displacement     0.013926     0.001200     NO 
 Predicted change in Energy=-7.891118D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 27 01:18:13 2021, MaxMem=  4294967296 cpu:         2.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.097715   -1.369326    0.523210
      2          6           0        2.268717   -1.102948   -0.956735
      3          6           0        3.717458   -1.161394   -1.420153
      4          1           0        3.759932   -0.980449   -2.488766
      5          1           0        4.141690   -2.137744   -1.219465
      6          1           0        4.319551   -0.411011   -0.915471
      7          7           0        1.610927    0.175674   -1.271539
      8          1           0        1.701556   -1.889886   -1.449307
      9          1           0        1.319329    0.174729   -2.238924
     10          1           0        2.267845    0.939689   -1.180799
     11          8           0        2.840890   -2.348686    0.972088
     12          1           0        2.657235   -2.506420    1.904108
     13          8           0        1.313280   -0.760291    1.221139
     14          1           0       -4.224858    0.309563    0.472802
     15          6           0       -3.843808   -0.286878    1.296840
     16          8           0       -1.018311   -0.992525   -0.787282
     17          1           0       -2.111903    1.490762    0.834299
     18          1           0       -4.031516    0.239932    2.225862
     19          1           0       -4.378881   -1.228559    1.320254
     20          6           0       -1.981640   -1.290367   -0.098583
     21          1           0       -1.277199    0.946391    2.100833
     22          7           0       -1.552525    0.712493    1.157820
     23          6           0       -2.348217   -0.526039    1.150574
     24          1           0       -2.431903   -2.780873   -1.140918
     25          8           0       -2.743758   -2.310840   -0.359514
     26          1           0       -2.001447   -1.150090    1.971903
     27         29           0        0.067071    0.624389   -0.049797
     28         17           0        0.586809    2.837754    0.143368
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.513418   0.000000
     3  C    2.538397   1.522177   0.000000
     4  H    3.462108   2.141459   1.084657   0.000000
     5  H    2.793782   2.155889   1.083285   1.759601   0.000000
     6  H    2.815089   2.164809   1.086413   1.764282   1.762286
     7  N    2.417666   1.471959   2.499462   2.726991   3.429194
     8  H    2.078160   1.087921   2.143691   2.478803   2.463435
     9  H    3.258738   2.043968   2.864722   2.711715   3.788475
    10  H    2.874742   2.054890   2.563829   2.761165   3.603246
    11  O    1.308796   2.366348   2.810845   3.833305   2.557242
    12  H    1.874280   3.210156   3.739502   4.779317   3.477965
    13  O    1.213823   2.402792   3.594075   4.449491   3.981686
    14  H    6.541876   6.797447   8.296227   8.613471   8.879876
    15  C    6.088669   6.565632   8.082052   8.522248   8.574711
    16  O    3.401321   3.293245   4.780852   5.072159   5.303198
    17  H    5.098800   5.396755   6.789546   7.185269   7.516078
    18  H    6.561724   7.185067   8.677773   9.188238   9.182860
    19  H    6.526974   7.027874   8.547810   8.989464   8.937389
    20  C    4.127227   4.340171   5.851743   6.226931   6.282483
    21  H    4.386512   5.110972   6.464264   7.081654   7.064038
    22  N    4.249818   4.729594   6.158744   6.662270   6.797016
    23  C    4.568482   5.107803   6.618514   7.124659   7.094615
    24  H    5.027845   4.994515   6.365165   6.587643   6.605445
    25  O    5.010540   5.190432   6.647819   6.971488   6.941100
    26  H    4.353149   5.178169   6.649213   7.288335   6.992740
    27  Cu   2.902886   2.941678   4.288615   4.707578   5.059646
    28  Cl   4.486272   4.423593   5.314014   5.619209   6.264988
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.794213   0.000000
     8  H    3.053842   2.075175   0.000000
     9  H    3.331059   1.010378   2.243263   0.000000
    10  H    2.470687   1.011679   2.898151   1.613838   0.000000
    11  O    3.082840   3.594310   2.715094   4.358138   3.971992
    12  H    3.886394   4.286388   3.541021   5.113048   4.641546
    13  O    3.704695   2.679192   2.925410   3.584178   3.093612
    14  H    8.686395   6.092376   6.607153   6.173301   6.729535
    15  C    8.458733   6.046872   6.392341   6.274766   6.707865
    16  O    5.370974   2.917548   2.939593   2.989031   3.832379
    17  H    6.931237   4.474760   5.584452   4.790616   4.852473
    18  H    8.946063   6.638759   7.135203   6.969226   7.195620
    19  H    9.018291   6.675857   6.714130   6.863422   7.425331
    20  C    6.414482   4.053596   3.968603   4.198090   4.919600
    21  H    6.501096   4.506459   5.433319   5.115752   4.830786
    22  N    6.327882   4.024599   4.915133   4.480470   4.485085
    23  C    6.981469   4.694023   5.002012   5.042883   5.375099
    24  H    7.158855   5.010260   4.239628   4.900300   5.994314
    25  O    7.335447   5.096845   4.596267   5.120441   6.029644
    26  H    6.988432   5.032575   5.095508   5.523926   5.703819
    27  Cu   4.461506   2.019280   3.309342   2.561761   2.494391
    28  Cl   5.060532   3.183937   5.111737   3.647411   2.860411
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.962948   0.000000
    13  O    2.217795   2.306866   0.000000
    14  H    7.565736   7.572424   5.689954   0.000000
    15  C    7.002978   6.896282   5.179325   1.086269   0.000000
    16  O    4.452862   4.800531   3.086098   3.683095   3.581192
    17  H    6.268214   6.314003   4.116888   2.447548   2.524567
    18  H    7.450024   7.237774   5.529626   1.765064   1.084364
    19  H    7.314437   7.175009   5.712250   1.762872   1.083335
    20  C    5.052046   5.196992   3.588753   2.813945   2.534140
    21  H    5.393538   5.238357   3.224470   3.427059   2.958858
    22  N    5.357929   5.351676   3.222723   2.788004   2.503606
    23  C    5.502792   5.435464   3.669661   2.163190   1.521639
    24  H    5.696834   5.936904   4.867079   3.920405   3.762466
    25  O    5.741332   5.859434   4.621929   3.122966   2.837259
    26  H    5.087679   4.852581   3.420965   3.053105   2.143628
    27  Cu   4.192552   4.508731   2.255139   4.335076   4.235424
    28  Cl   5.715489   5.995588   3.825608   5.445404   5.542941
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.161042   0.000000
    18  H    4.435921   2.680660   0.000000
    19  H    3.973771   3.573521   1.759902   0.000000
    20  C    1.221073   2.936310   3.456422   2.786339   0.000000
    21  H    3.488213   1.611577   2.846222   3.867835   3.215083
    22  N    2.641192   1.011569   2.740333   3.432543   2.402943
    23  C    2.396152   2.055081   2.139265   2.155441   1.509625
    24  H    2.306835   4.717069   4.797836   3.501110   1.873715
    25  O    2.213167   4.034428   3.853431   2.581972   1.300106
    26  H    2.933340   2.877576   2.473427   2.466374   2.075327
    27  Cu   2.082390   2.506024   4.703706   5.007689   2.804619
    28  Cl   4.256003   3.094321   5.693364   6.525186   4.867942
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.009845   0.000000
    23  C    2.053807   1.472120   0.000000
    24  H    5.072947   4.273301   3.215931   0.000000
    25  O    4.337472   3.586346   2.371146   0.963730   0.000000
    26  H    2.221799   2.081700   1.088242   3.540395   2.708112
    27  Cu   2.556552   2.022176   2.932233   4.362479   4.075813
    28  Cl   3.299008   3.181604   4.576456   6.506226   6.152527
                   26         27         28
    26  H    0.000000
    27  Cu   3.393348   0.000000
    28  Cl   5.093674   2.281760   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.34D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.941996   -1.057391    0.869275
      2          6           0        2.389392   -0.806510   -0.554568
      3          6           0        3.902377   -0.768298   -0.717165
      4          1           0        4.147041   -0.604380   -1.761076
      5          1           0        4.342201   -1.707490   -0.404146
      6          1           0        4.338517    0.032876   -0.127084
      7          7           0        1.723992    0.415088   -1.035820
      8          1           0        1.987408   -1.641384   -1.124625
      9          1           0        1.634055    0.375270   -2.041399
     10          1           0        2.296201    1.226239   -0.840612
     11          8           0        2.643670   -1.971918    1.489146
     12          1           0        2.287012   -2.125427    2.370338
     13          8           0        0.993834   -0.494110    1.376294
     14          1           0       -4.339084    0.157663   -0.497407
     15          6           0       -4.092640   -0.394380    0.405086
     16          8           0       -0.864174   -0.931507   -1.048679
     17          1           0       -2.426720    1.495317    0.240179
     18          1           0       -4.498733    0.134392    1.260268
     19          1           0       -4.556831   -1.371775    0.351784
     20          6           0       -1.924244   -1.285698   -0.556929
     21          1           0       -1.829653    1.036193    1.664923
     22          7           0       -1.892921    0.765699    0.694038
     23          6           0       -2.585621   -0.527165    0.568316
     24          1           0       -2.053858   -2.823783   -1.619145
     25          8           0       -2.547694   -2.363334   -0.931476
     26          1           0       -2.370270   -1.109275    1.462208
     27         29           0       -0.061018    0.773069   -0.162276
     28         17           0        0.258947    3.021451    0.058699
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6399199      0.3929504      0.2923533
 Leave Link  202 at Tue Jul 27 01:18:13 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1572.2395704965 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2184
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.22D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     137
 GePol: Fraction of low-weight points (<1% of avg)   =       6.27%
 GePol: Cavity surface area                          =    296.281 Ang**2
 GePol: Cavity volume                                =    305.584 Ang**3
 Leave Link  301 at Tue Jul 27 01:18:13 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.96D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.50D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul 27 01:18:15 2021, MaxMem=  4294967296 cpu:        17.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 27 01:18:15 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30269.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998    0.001465   -0.000393   -0.000921 Ang=   0.20 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05831342851    
 Leave Link  401 at Tue Jul 27 01:18:19 2021, MaxMem=  4294967296 cpu:        60.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14309568.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.99D-15 for   2161.
 Iteration    1 A*A^-1 deviation from orthogonality  is 6.64D-15 for   2164    643.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.55D-15 for   2161.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.25D-11 for   1545   1542.
 E= -2747.60072623427    
 DIIS: error= 4.75D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.60072623427     IErMin= 1 ErrMin= 4.75D-04
 ErrMax= 4.75D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-03 BMatP= 1.19D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.75D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.478 Goal=   None    Shift=    0.000
 Gap=     0.476 Goal=   None    Shift=    0.000
 RMSDP=5.25D-04 MaxDP=7.94D-02              OVMax= 3.24D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.27D-04    CP:  1.00D+00
 E= -2747.60105679712     Delta-E=       -0.000330562858 Rises=F Damp=F
 DIIS: error= 7.19D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.60105679712     IErMin= 2 ErrMin= 7.19D-05
 ErrMax= 7.19D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-05 BMatP= 1.19D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.851D-01 0.109D+01
 Coeff:     -0.851D-01 0.109D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.18D-05 MaxDP=8.51D-03 DE=-3.31D-04 OVMax= 8.80D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.68D-05    CP:  1.00D+00  1.10D+00
 E= -2747.60106865869     Delta-E=       -0.000011861569 Rises=F Damp=F
 DIIS: error= 2.77D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.60106865869     IErMin= 3 ErrMin= 2.77D-05
 ErrMax= 2.77D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-06 BMatP= 2.27D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.318D-01 0.279D+00 0.753D+00
 Coeff:     -0.318D-01 0.279D+00 0.753D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.61D-05 MaxDP=2.38D-03 DE=-1.19D-05 OVMax= 2.87D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.18D-05    CP:  1.00D+00  1.13D+00  1.04D+00
 E= -2747.60106937912     Delta-E=       -0.000000720428 Rises=F Damp=F
 DIIS: error= 2.34D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.60106937912     IErMin= 4 ErrMin= 2.34D-05
 ErrMax= 2.34D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-06 BMatP= 4.45D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.352D-03-0.783D-01 0.433D+00 0.645D+00
 Coeff:      0.352D-03-0.783D-01 0.433D+00 0.645D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.44D-05 MaxDP=1.86D-03 DE=-7.20D-07 OVMax= 1.66D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  9.71D-06    CP:  1.00D+00  1.12D+00  1.15D+00  6.73D-01
 E= -2747.60106987821     Delta-E=       -0.000000499086 Rises=F Damp=F
 DIIS: error= 6.49D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.60106987821     IErMin= 5 ErrMin= 6.49D-06
 ErrMax= 6.49D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 2.46D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.166D-02-0.448D-01 0.131D+00 0.251D+00 0.661D+00
 Coeff:      0.166D-02-0.448D-01 0.131D+00 0.251D+00 0.661D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.65D-06 MaxDP=1.60D-03 DE=-4.99D-07 OVMax= 7.36D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.51D-06    CP:  1.00D+00  1.12D+00  1.17D+00  8.26D-01  6.40D-01
 E= -2747.60106992533     Delta-E=       -0.000000047121 Rises=F Damp=F
 DIIS: error= 5.13D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.60106992533     IErMin= 6 ErrMin= 5.13D-06
 ErrMax= 5.13D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-08 BMatP= 1.03D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.668D-03-0.302D-02-0.366D-01-0.316D-01 0.287D+00 0.783D+00
 Coeff:      0.668D-03-0.302D-02-0.366D-01-0.316D-01 0.287D+00 0.783D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.71D-06 MaxDP=4.63D-04 DE=-4.71D-08 OVMax= 8.95D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.45D-06    CP:  1.00D+00  1.12D+00  1.19D+00  8.30D-01  9.23D-01
                    CP:  1.33D+00
 E= -2747.60106996245     Delta-E=       -0.000000037124 Rises=F Damp=F
 DIIS: error= 4.83D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.60106996245     IErMin= 7 ErrMin= 4.83D-06
 ErrMax= 4.83D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-08 BMatP= 3.78D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.251D-03 0.135D-01-0.584D-01-0.951D-01-0.794D-01 0.318D+00
 Coeff-Com:  0.901D+00
 Coeff:     -0.251D-03 0.135D-01-0.584D-01-0.951D-01-0.794D-01 0.318D+00
 Coeff:      0.901D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.82D-06 MaxDP=8.93D-04 DE=-3.71D-08 OVMax= 1.01D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  9.10D-07    CP:  1.00D+00  1.13D+00  1.20D+00  9.08D-01  9.73D-01
                    CP:  2.06D+00  1.56D+00
 E= -2747.60106999674     Delta-E=       -0.000000034283 Rises=F Damp=F
 DIIS: error= 4.10D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.60106999674     IErMin= 8 ErrMin= 4.10D-06
 ErrMax= 4.10D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-08 BMatP= 1.98D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.456D-03 0.668D-02-0.569D-03-0.159D-01-0.181D+00-0.315D+00
 Coeff-Com:  0.343D+00 0.116D+01
 Coeff:     -0.456D-03 0.668D-02-0.569D-03-0.159D-01-0.181D+00-0.315D+00
 Coeff:      0.343D+00 0.116D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.11D-06 MaxDP=1.02D-03 DE=-3.43D-08 OVMax= 1.39D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.52D-07    CP:  1.00D+00  1.13D+00  1.22D+00  9.65D-01  1.15D+00
                    CP:  2.87D+00  2.75D+00  2.08D+00
 E= -2747.60107003482     Delta-E=       -0.000000038089 Rises=F Damp=F
 DIIS: error= 3.46D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.60107003482     IErMin= 9 ErrMin= 3.46D-06
 ErrMax= 3.46D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.58D-09 BMatP= 1.36D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.278D-03-0.183D-01 0.818D-01 0.134D+00 0.890D-01-0.507D+00
 Coeff-Com: -0.132D+01 0.222D+00 0.232D+01
 Coeff:      0.278D-03-0.183D-01 0.818D-01 0.134D+00 0.890D-01-0.507D+00
 Coeff:     -0.132D+01 0.222D+00 0.232D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.88D-05 MaxDP=2.88D-03 DE=-3.81D-08 OVMax= 3.38D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  8.54D-06    CP:  1.00D+00  1.14D+00  1.27D+00  1.15D+00  1.42D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.86D+00
 E= -2747.60107009397     Delta-E=       -0.000000059144 Rises=F Damp=F
 DIIS: error= 1.51D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.60107009397     IErMin=10 ErrMin= 1.51D-06
 ErrMax= 1.51D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-09 BMatP= 8.58D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.316D-03-0.106D-01 0.329D-01 0.613D-01 0.121D+00-0.695D-01
 Coeff-Com: -0.692D+00-0.445D+00 0.961D+00 0.104D+01
 Coeff:      0.316D-03-0.106D-01 0.329D-01 0.613D-01 0.121D+00-0.695D-01
 Coeff:     -0.692D+00-0.445D+00 0.961D+00 0.104D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.21D-06 MaxDP=1.36D-03 DE=-5.91D-08 OVMax= 1.75D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.99D-07    CP:  1.00D+00  1.15D+00  1.29D+00  1.23D+00  1.60D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.54D+00
 E= -2747.60107010509     Delta-E=       -0.000000011125 Rises=F Damp=F
 DIIS: error= 5.18D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.60107010509     IErMin=11 ErrMin= 5.18D-07
 ErrMax= 5.18D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-10 BMatP= 2.19D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.216D-04 0.105D-02-0.822D-02-0.117D-01 0.127D-01 0.845D-01
 Coeff-Com:  0.927D-01-0.153D+00-0.227D+00 0.257D+00 0.952D+00
 Coeff:      0.216D-04 0.105D-02-0.822D-02-0.117D-01 0.127D-01 0.845D-01
 Coeff:      0.927D-01-0.153D+00-0.227D+00 0.257D+00 0.952D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.21D-06 MaxDP=3.26D-04 DE=-1.11D-08 OVMax= 3.59D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.52D-07    CP:  1.00D+00  1.15D+00  1.30D+00  1.25D+00  1.64D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.67D+00
                    CP:  1.25D+00
 E= -2747.60107010561     Delta-E=       -0.000000000521 Rises=F Damp=F
 DIIS: error= 2.78D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.60107010561     IErMin=12 ErrMin= 2.78D-07
 ErrMax= 2.78D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-11 BMatP= 2.69D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.244D-04 0.146D-02-0.626D-02-0.102D-01-0.811D-02 0.389D-01
 Coeff-Com:  0.971D-01-0.386D-02-0.180D+00-0.118D-01 0.332D+00 0.751D+00
 Coeff:     -0.244D-04 0.146D-02-0.626D-02-0.102D-01-0.811D-02 0.389D-01
 Coeff:      0.971D-01-0.386D-02-0.180D+00-0.118D-01 0.332D+00 0.751D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.02D-07 MaxDP=4.29D-05 DE=-5.21D-10 OVMax= 6.28D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.49D-08    CP:  1.00D+00  1.15D+00  1.30D+00  1.26D+00  1.65D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.68D+00
                    CP:  1.29D+00  1.26D+00
 E= -2747.60107010569     Delta-E=       -0.000000000072 Rises=F Damp=F
 DIIS: error= 2.30D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.60107010569     IErMin=13 ErrMin= 2.30D-07
 ErrMax= 2.30D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-11 BMatP= 7.59D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.112D-04-0.542D-04 0.137D-02 0.175D-02-0.538D-02-0.178D-01
 Coeff-Com: -0.130D-01 0.473D-01 0.349D-01-0.750D-01-0.225D+00 0.119D+00
 Coeff-Com:  0.113D+01
 Coeff:     -0.112D-04-0.542D-04 0.137D-02 0.175D-02-0.538D-02-0.178D-01
 Coeff:     -0.130D-01 0.473D-01 0.349D-01-0.750D-01-0.225D+00 0.119D+00
 Coeff:      0.113D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.46D-07 MaxDP=1.62D-05 DE=-7.19D-11 OVMax= 7.27D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.05D-08    CP:  1.00D+00  1.15D+00  1.30D+00  1.26D+00  1.66D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.69D+00
                    CP:  1.31D+00  1.50D+00  2.06D+00
 E= -2747.60107010585     Delta-E=       -0.000000000160 Rises=F Damp=F
 DIIS: error= 1.91D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.60107010585     IErMin=14 ErrMin= 1.91D-07
 ErrMax= 1.91D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-11 BMatP= 4.15D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.187D-04-0.122D-02 0.538D-02 0.873D-02 0.573D-02-0.352D-01
 Coeff-Com: -0.816D-01 0.114D-01 0.153D+00-0.238D-02-0.311D+00-0.589D+00
 Coeff-Com:  0.227D+00 0.161D+01
 Coeff:      0.187D-04-0.122D-02 0.538D-02 0.873D-02 0.573D-02-0.352D-01
 Coeff:     -0.816D-01 0.114D-01 0.153D+00-0.238D-02-0.311D+00-0.589D+00
 Coeff:      0.227D+00 0.161D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.01D-07 MaxDP=2.08D-05 DE=-1.60D-10 OVMax= 1.24D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.81D-08    CP:  1.00D+00  1.15D+00  1.30D+00  1.26D+00  1.67D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.70D+00
                    CP:  1.34D+00  1.79D+00  3.00D+00  2.29D+00
 E= -2747.60107010597     Delta-E=       -0.000000000123 Rises=F Damp=F
 DIIS: error= 1.30D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.60107010597     IErMin=15 ErrMin= 1.30D-07
 ErrMax= 1.30D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-11 BMatP= 2.88D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.209D-04-0.720D-03 0.223D-02 0.403D-02 0.823D-02-0.643D-02
 Coeff-Com: -0.402D-01-0.329D-01 0.650D-01 0.629D-01-0.426D-02-0.460D+00
 Coeff-Com: -0.799D+00 0.981D+00 0.122D+01
 Coeff:      0.209D-04-0.720D-03 0.223D-02 0.403D-02 0.823D-02-0.643D-02
 Coeff:     -0.402D-01-0.329D-01 0.650D-01 0.629D-01-0.426D-02-0.460D+00
 Coeff:     -0.799D+00 0.981D+00 0.122D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.24D-07 MaxDP=2.48D-05 DE=-1.23D-10 OVMax= 1.36D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.26D-08    CP:  1.00D+00  1.15D+00  1.30D+00  1.26D+00  1.68D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.70D+00
                    CP:  1.37D+00  2.09D+00  3.00D+00  3.00D+00  2.50D+00
 E= -2747.60107010604     Delta-E=       -0.000000000072 Rises=F Damp=F
 DIIS: error= 6.02D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.60107010604     IErMin=16 ErrMin= 6.02D-08
 ErrMax= 6.02D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-12 BMatP= 1.64D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.271D-05 0.443D-03-0.231D-02-0.358D-02-0.739D-04 0.182D-01
 Coeff-Com:  0.321D-01-0.194D-01-0.648D-01 0.266D-01 0.181D+00 0.167D+00
 Coeff-Com: -0.452D+00-0.568D+00 0.469D+00 0.122D+01
 Coeff:     -0.271D-05 0.443D-03-0.231D-02-0.358D-02-0.739D-04 0.182D-01
 Coeff:      0.321D-01-0.194D-01-0.648D-01 0.266D-01 0.181D+00 0.167D+00
 Coeff:     -0.452D+00-0.568D+00 0.469D+00 0.122D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.58D-07 MaxDP=1.79D-05 DE=-7.19D-11 OVMax= 9.92D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.34D-08    CP:  1.00D+00  1.15D+00  1.30D+00  1.26D+00  1.69D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.71D+00
                    CP:  1.39D+00  2.28D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.91D+00
 E= -2747.60107010608     Delta-E=       -0.000000000037 Rises=F Damp=F
 DIIS: error= 1.53D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.60107010608     IErMin=17 ErrMin= 1.53D-08
 ErrMax= 1.53D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-13 BMatP= 4.55D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.336D-05 0.220D-03-0.967D-03-0.157D-02-0.883D-03 0.574D-02
 Coeff-Com:  0.149D-01-0.249D-02-0.266D-01 0.752D-03 0.541D-01 0.102D+00
 Coeff-Com: -0.397D-01-0.280D+00-0.492D-02 0.355D+00 0.824D+00
 Coeff:     -0.336D-05 0.220D-03-0.967D-03-0.157D-02-0.883D-03 0.574D-02
 Coeff:      0.149D-01-0.249D-02-0.266D-01 0.752D-03 0.541D-01 0.102D+00
 Coeff:     -0.397D-01-0.280D+00-0.492D-02 0.355D+00 0.824D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.28D-08 MaxDP=3.09D-06 DE=-3.73D-11 OVMax= 1.24D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  5.96D-09    CP:  1.00D+00  1.15D+00  1.30D+00  1.26D+00  1.69D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.71D+00
                    CP:  1.39D+00  2.30D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.03D+00  1.18D+00
 E= -2747.60107010595     Delta-E=        0.000000000130 Rises=F Damp=F
 DIIS: error= 1.17D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2747.60107010608     IErMin=18 ErrMin= 1.17D-08
 ErrMax= 1.17D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-13 BMatP= 5.29D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.324D-06-0.797D-04 0.427D-03 0.651D-03 0.421D-04-0.376D-02
 Coeff-Com: -0.548D-02 0.371D-02 0.122D-01-0.574D-02-0.354D-01-0.297D-01
 Coeff-Com:  0.971D-01 0.105D+00-0.106D+00-0.243D+00 0.557D-01 0.115D+01
 Coeff:      0.324D-06-0.797D-04 0.427D-03 0.651D-03 0.421D-04-0.376D-02
 Coeff:     -0.548D-02 0.371D-02 0.122D-01-0.574D-02-0.354D-01-0.297D-01
 Coeff:      0.971D-01 0.105D+00-0.106D+00-0.243D+00 0.557D-01 0.115D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.54D-09 MaxDP=1.47D-06 DE= 1.30D-10 OVMax= 3.49D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.12D-09    CP:  1.00D+00  1.15D+00  1.30D+00  1.26D+00  1.70D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.71D+00
                    CP:  1.39D+00  2.30D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.03D+00  1.22D+00  1.52D+00
 E= -2747.60107010597     Delta-E=       -0.000000000025 Rises=F Damp=F
 DIIS: error= 1.04D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=17 EnMin= -2747.60107010608     IErMin=19 ErrMin= 1.04D-08
 ErrMax= 1.04D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-14 BMatP= 1.43D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.795D-06-0.498D-04 0.217D-03 0.350D-03 0.226D-03-0.122D-02
 Coeff-Com: -0.337D-02 0.504D-03 0.579D-02 0.554D-04-0.115D-01-0.226D-01
 Coeff-Com:  0.676D-02 0.608D-01 0.495D-02-0.752D-01-0.200D+00-0.361D-01
 Coeff-Com:  0.127D+01
 Coeff:      0.795D-06-0.498D-04 0.217D-03 0.350D-03 0.226D-03-0.122D-02
 Coeff:     -0.337D-02 0.504D-03 0.579D-02 0.554D-04-0.115D-01-0.226D-01
 Coeff:      0.676D-02 0.608D-01 0.495D-02-0.752D-01-0.200D+00-0.361D-01
 Coeff:      0.127D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.70D-09 MaxDP=4.38D-07 DE=-2.46D-11 OVMax= 2.73D-07

 Error on total polarization charges =  0.01486
 SCF Done:  E(UBHandHLYP) =  -2747.60107011     A.U. after   19 cycles
            NFock= 19  Conv=0.37D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739201825168D+03 PE=-9.651339164013D+03 EE= 2.592296698242D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Tue Jul 27 01:21:12 2021, MaxMem=  4294967296 cpu:      2726.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14050655D+03


 **** Warning!!: The largest beta MO coefficient is  0.13770404D+03

 Leave Link  801 at Tue Jul 27 01:21:12 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul 27 01:21:14 2021, MaxMem=  4294967296 cpu:        24.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 27 01:21:14 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     270
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 27 01:25:41 2021, MaxMem=  4294967296 cpu:      4234.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.10D+02 2.86D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.01D+01 5.26D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.37D-01 2.03D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.67D-03 8.39D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 5.68D-05 7.47D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.62D-07 4.74D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.98D-09 4.46D-06.
     29 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 5.22D-11 5.88D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.73D-13 2.90D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.77D-15 5.73D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 3.54D-15 6.25D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   624 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.29 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 27 01:43:31 2021, MaxMem=  4294967296 cpu:     17082.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     270
 Leave Link  701 at Tue Jul 27 01:43:41 2021, MaxMem=  4294967296 cpu:       149.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 27 01:43:41 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 27 01:47:22 2021, MaxMem=  4294967296 cpu:      3526.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-8.63990703D-01-3.89226145D+00-5.01567242D-01
 Polarizability= 1.66165438D+02 4.86815370D-02 1.62957993D+02
                -9.39165104D+00 2.26462251D+00 1.36734510D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000004373    0.000001674    0.000001264
      2        6           0.000000874    0.000002874   -0.000000617
      3        6          -0.000000047    0.000005487   -0.000001879
      4        1           0.000000885    0.000006637    0.000000385
      5        1           0.000001028    0.000006089   -0.000003201
      6        1           0.000000616    0.000004701   -0.000001985
      7        7          -0.000002539    0.000008307    0.000002351
      8        1           0.000002737    0.000004063   -0.000003550
      9        1           0.000002685    0.000005149   -0.000000975
     10        1          -0.000003498    0.000005013    0.000003207
     11        8           0.000002801    0.000000695   -0.000003294
     12        1           0.000002497   -0.000000615   -0.000003276
     13        8           0.000012963   -0.000000918   -0.000007167
     14        1           0.000007282   -0.000000381   -0.000004527
     15        6           0.000003001    0.000000464   -0.000007363
     16        8          -0.000006155   -0.000005552    0.000001576
     17        1          -0.000008979   -0.000006959   -0.000003986
     18        1          -0.000011231   -0.000009501   -0.000005406
     19        1           0.000002254   -0.000007784    0.000000550
     20        6           0.000004629   -0.000003058    0.000005663
     21        1           0.000000636   -0.000010461    0.000001561
     22        7          -0.000009049    0.000008998   -0.000007340
     23        6           0.000005985   -0.000003743    0.000019871
     24        1           0.000007158   -0.000004028   -0.000001687
     25        8          -0.000000271    0.000002847    0.000003627
     26        1          -0.000012187   -0.000007929    0.000004027
     27       29          -0.000005746   -0.000000847    0.000008031
     28       17          -0.000002706   -0.000001222    0.000004140
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000019871 RMS     0.000005550
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 27 01:47:23 2021, MaxMem=  4294967296 cpu:         4.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000078066 RMS     0.000012828
 Search for a local minimum.
 Step number  20 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .12828D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -8.05D-06 DEPred=-7.89D-06 R= 1.02D+00
 TightC=F SS=  1.41D+00  RLast= 6.18D-02 DXNew= 2.5227D+00 1.8539D-01
 Trust test= 1.02D+00 RLast= 6.18D-02 DXMaxT set to 1.50D+00
 ITU=  1  0  1  0 -1  0  0  0  1  1  1  1  1  0 -1  0  1  0  1  0
     Eigenvalues ---    0.00107   0.00211   0.00293   0.00330   0.00432
     Eigenvalues ---    0.00437   0.00465   0.01295   0.01400   0.01994
     Eigenvalues ---    0.02063   0.02309   0.02903   0.02916   0.03270
     Eigenvalues ---    0.03447   0.03898   0.03954   0.04105   0.04492
     Eigenvalues ---    0.04621   0.04639   0.04796   0.04897   0.05442
     Eigenvalues ---    0.05519   0.05846   0.06058   0.06071   0.07000
     Eigenvalues ---    0.07116   0.07359   0.08264   0.08713   0.09302
     Eigenvalues ---    0.09405   0.09879   0.10363   0.11296   0.11819
     Eigenvalues ---    0.13063   0.13395   0.14298   0.15615   0.15901
     Eigenvalues ---    0.15976   0.16204   0.16999   0.18237   0.20100
     Eigenvalues ---    0.24775   0.25074   0.26006   0.26323   0.30513
     Eigenvalues ---    0.31596   0.32502   0.34272   0.34395   0.35964
     Eigenvalues ---    0.36040   0.36251   0.36384   0.36596   0.36848
     Eigenvalues ---    0.37183   0.37361   0.47172   0.47204   0.47689
     Eigenvalues ---    0.47910   0.49926   0.51262   0.55151   0.55279
     Eigenvalues ---    0.76410   0.81771   0.89088
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    20   19   18   17   16
 RFO step:  Lambda=-9.89590794D-08.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  4.56D-04 SmlDif=  1.00D-05
 RMS Error=  0.7894390138D-04 NUsed= 5 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.58509    0.16595    0.24890    0.00048   -0.00042
 Iteration  1 RMS(Cart)=  0.00333555 RMS(Int)=  0.00000567
 Iteration  2 RMS(Cart)=  0.00000614 RMS(Int)=  0.00000419
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000419
 ITry= 1 IFail=0 DXMaxC= 1.16D-02 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85995  -0.00001   0.00000   0.00000   0.00000   2.85995
    R2        2.47327   0.00000   0.00005   0.00000   0.00005   2.47332
    R3        2.29379  -0.00001  -0.00004   0.00000  -0.00004   2.29375
    R4        2.87650   0.00000   0.00002  -0.00001   0.00001   2.87651
    R5        2.78160   0.00001  -0.00003   0.00000  -0.00003   2.78156
    R6        2.05587   0.00000  -0.00001   0.00001   0.00000   2.05587
    R7        2.04970   0.00000   0.00001   0.00000   0.00000   2.04971
    R8        2.04711   0.00000   0.00000   0.00000   0.00000   2.04711
    R9        2.05302   0.00000   0.00000   0.00000   0.00000   2.05302
   R10        1.90934   0.00000   0.00000   0.00000   0.00000   1.90934
   R11        1.91180   0.00000   0.00000   0.00000   0.00000   1.91180
   R12        3.81589   0.00002   0.00006   0.00003   0.00010   3.81598
   R13        1.81971   0.00000  -0.00001   0.00000  -0.00001   1.81970
   R14        2.05275   0.00000   0.00000   0.00000   0.00001   2.05276
   R15        2.04915   0.00000   0.00000   0.00000  -0.00001   2.04914
   R16        2.04721   0.00000   0.00000   0.00000   0.00000   2.04721
   R17        2.87548  -0.00001   0.00007   0.00000   0.00006   2.87554
   R18        4.05087   0.00000   0.00010  -0.00001   0.00009   4.05096
   R19        2.30749   0.00000   0.00001   0.00000   0.00000   2.30750
   R20        3.93515   0.00000  -0.00068  -0.00006  -0.00075   3.93440
   R21        1.91159   0.00000  -0.00001   0.00000  -0.00001   1.91157
   R22        2.85278  -0.00001  -0.00002   0.00001  -0.00002   2.85276
   R23        2.45684  -0.00001   0.00000  -0.00001  -0.00001   2.45683
   R24        1.90833   0.00000  -0.00001   0.00000  -0.00001   1.90832
   R25        2.78190  -0.00001   0.00003   0.00000   0.00003   2.78194
   R26        3.82136   0.00001   0.00011   0.00007   0.00018   3.82154
   R27        2.05648   0.00000  -0.00003   0.00000  -0.00003   2.05645
   R28        1.82119   0.00000   0.00000   0.00000   0.00000   1.82119
   R29        4.31190   0.00000  -0.00002   0.00006   0.00004   4.31194
    A1        1.98552  -0.00001  -0.00004   0.00001  -0.00003   1.98548
    A2        2.14954   0.00000   0.00004  -0.00002   0.00002   2.14956
    A3        2.14744   0.00001   0.00001   0.00001   0.00002   2.14746
    A4        1.98067  -0.00001  -0.00006   0.00003  -0.00003   1.98064
    A5        1.88761   0.00002  -0.00002  -0.00004  -0.00006   1.88755
    A6        1.83023   0.00000   0.00008   0.00000   0.00008   1.83030
    A7        1.97530  -0.00001  -0.00001   0.00001   0.00000   1.97530
    A8        1.90769   0.00000   0.00002   0.00000   0.00002   1.90771
    A9        1.87395  -0.00001   0.00001  -0.00001   0.00000   1.87395
   A10        1.90795   0.00000   0.00003  -0.00001   0.00002   1.90797
   A11        1.92936   0.00000   0.00000   0.00000   0.00000   1.92936
   A12        1.93855   0.00000  -0.00002   0.00001  -0.00001   1.93854
   A13        1.89393   0.00000   0.00000   0.00000  -0.00001   1.89392
   A14        1.89731   0.00000   0.00000  -0.00001   0.00000   1.89731
   A15        1.89592   0.00000  -0.00001   0.00000   0.00000   1.89591
   A16        1.91020  -0.00003   0.00002  -0.00002   0.00000   1.91020
   A17        1.92479  -0.00001   0.00000  -0.00001  -0.00001   1.92478
   A18        1.98810   0.00008   0.00014  -0.00007   0.00007   1.98817
   A19        1.84833   0.00001   0.00000   0.00001   0.00001   1.84833
   A20        1.93783  -0.00003  -0.00014   0.00015   0.00002   1.93784
   A21        1.84873  -0.00002  -0.00004  -0.00006  -0.00009   1.84864
   A22        1.92435   0.00000  -0.00005   0.00002  -0.00003   1.92431
   A23        1.89911   0.00000   0.00002  -0.00002   0.00000   1.89911
   A24        1.89696   0.00000   0.00001   0.00001   0.00002   1.89699
   A25        1.93710  -0.00001  -0.00009  -0.00001  -0.00010   1.93700
   A26        2.43640  -0.00001  -0.00013   0.00000  -0.00013   2.43627
   A27        1.89471   0.00000   0.00001   0.00001   0.00001   1.89473
   A28        1.90589   0.00001   0.00006  -0.00001   0.00004   1.90593
   A29        1.64547   0.00001   0.00014  -0.00009   0.00005   1.64553
   A30        1.92934   0.00000   0.00000   0.00002   0.00001   1.92936
   A31        1.63851   0.00000  -0.00004   0.00009   0.00005   1.63856
   A32        1.98324   0.00000   0.00021   0.00009   0.00031   1.98355
   A33        2.13503   0.00000   0.00015  -0.00002   0.00014   2.13518
   A34        2.14209   0.00000  -0.00004   0.00000  -0.00004   2.14205
   A35        2.00549  -0.00001  -0.00011   0.00002  -0.00009   2.00540
   A36        1.84546   0.00001   0.00002  -0.00001   0.00001   1.84547
   A37        1.92498   0.00000   0.00001  -0.00003  -0.00003   1.92495
   A38        1.86024  -0.00001  -0.00035  -0.00002  -0.00038   1.85986
   A39        1.92498  -0.00001   0.00010  -0.00001   0.00008   1.92506
   A40        1.92772   0.00001  -0.00014   0.00000  -0.00014   1.92758
   A41        1.97502   0.00000   0.00033   0.00007   0.00042   1.97544
   A42        1.97990  -0.00001  -0.00042   0.00004  -0.00039   1.97951
   A43        1.98073   0.00000  -0.00015  -0.00005  -0.00020   1.98053
   A44        1.87422   0.00000   0.00012  -0.00002   0.00011   1.87433
   A45        1.83050   0.00000   0.00020   0.00001   0.00021   1.83071
   A46        1.88232   0.00000   0.00026   0.00003   0.00029   1.88260
   A47        1.93463   0.00000   0.00003   0.00000   0.00003   1.93466
   A48        1.58248   0.00000  -0.00022   0.00008  -0.00014   1.58234
   A49        1.66355  -0.00002  -0.00028   0.00003  -0.00026   1.66330
   A50        1.39781  -0.00001   0.00017  -0.00003   0.00015   1.39796
   A51        2.69495   0.00000   0.00210  -0.00004   0.00206   2.69700
   A52        1.66053   0.00000  -0.00030  -0.00006  -0.00038   1.66015
   A53        2.98029   0.00000  -0.00004   0.00005   0.00001   2.98030
   A54        3.05527   0.00007   0.00150  -0.00004   0.00145   3.05673
    D1       -0.73035   0.00000  -0.00045   0.00026  -0.00019  -0.73055
    D2       -2.93720   0.00000  -0.00038   0.00025  -0.00013  -2.93733
    D3        1.35047  -0.00001  -0.00042   0.00028  -0.00013   1.35034
    D4        2.45007   0.00000  -0.00051   0.00025  -0.00026   2.44981
    D5        0.24322   0.00000  -0.00044   0.00024  -0.00019   0.24303
    D6       -1.75229  -0.00001  -0.00047   0.00027  -0.00020  -1.75249
    D7       -3.08708   0.00000  -0.00003   0.00000  -0.00004  -3.08712
    D8        0.01573   0.00000   0.00003   0.00000   0.00003   0.01576
    D9        3.12285  -0.00001   0.00021  -0.00003   0.00018   3.12303
   D10        1.03915  -0.00001   0.00020  -0.00003   0.00017   1.03932
   D11       -1.06676  -0.00001   0.00022  -0.00004   0.00018  -1.06658
   D12       -1.00058   0.00001   0.00012  -0.00005   0.00007  -1.00051
   D13       -3.08428   0.00001   0.00011  -0.00004   0.00007  -3.08421
   D14        1.09299   0.00001   0.00013  -0.00006   0.00008   1.09307
   D15        1.08693   0.00000   0.00014  -0.00005   0.00009   1.08702
   D16       -0.99676   0.00000   0.00013  -0.00005   0.00008  -0.99668
   D17       -3.10268   0.00000   0.00015  -0.00006   0.00009  -3.10259
   D18       -2.67384  -0.00001  -0.00023  -0.00055  -0.00077  -2.67461
   D19        1.58268   0.00000  -0.00023  -0.00054  -0.00078   1.58190
   D20       -0.49312  -0.00002  -0.00028  -0.00041  -0.00070  -0.49381
   D21        1.39937  -0.00001  -0.00012  -0.00057  -0.00069   1.39869
   D22       -0.62729   0.00000  -0.00013  -0.00056  -0.00069  -0.62799
   D23       -2.70309  -0.00001  -0.00018  -0.00043  -0.00061  -2.70370
   D24       -0.70739   0.00000  -0.00014  -0.00057  -0.00071  -0.70810
   D25       -2.73406   0.00001  -0.00015  -0.00057  -0.00072  -2.73477
   D26        1.47334  -0.00001  -0.00020  -0.00044  -0.00064   1.47270
   D27       -1.15342   0.00001   0.00103   0.00003   0.00106  -1.15236
   D28        2.42300   0.00001  -0.00101   0.00005  -0.00096   2.42204
   D29        1.01250   0.00001   0.00106   0.00007   0.00113   1.01363
   D30       -1.69427   0.00001  -0.00098   0.00009  -0.00089  -1.69516
   D31        3.01117  -0.00001   0.00097   0.00013   0.00109   3.01226
   D32        0.30440   0.00000  -0.00108   0.00015  -0.00093   0.30347
   D33       -1.07568   0.00000   0.00022  -0.00020   0.00002  -1.07567
   D34        1.06970  -0.00001  -0.00007  -0.00023  -0.00030   1.06940
   D35        3.11394   0.00000   0.00021  -0.00016   0.00004   3.11398
   D36       -1.02386  -0.00001  -0.00008  -0.00019  -0.00027  -1.02414
   D37        1.03058   0.00000   0.00017  -0.00017  -0.00001   1.03057
   D38       -3.10722  -0.00001  -0.00013  -0.00020  -0.00033  -3.10755
   D39        0.02059   0.00001   0.00043  -0.00025   0.00017   0.02076
   D40       -3.08282   0.00000   0.00017  -0.00030  -0.00013  -3.08295
   D41        2.88264   0.00006   0.00263   0.00024   0.00286   2.88551
   D42       -0.17263  -0.00001   0.00113   0.00028   0.00141  -0.17122
   D43       -1.58857   0.00001   0.00259   0.00045   0.00303  -1.58554
   D44        2.41326  -0.00002  -0.00274   0.00000  -0.00274   2.41052
   D45        0.21025  -0.00001  -0.00234   0.00005  -0.00229   0.20796
   D46       -1.78906  -0.00002  -0.00278   0.00002  -0.00276  -1.79182
   D47       -0.76374  -0.00001  -0.00250   0.00004  -0.00246  -0.76620
   D48       -2.96676   0.00000  -0.00210   0.00009  -0.00201  -2.96877
   D49        1.31713  -0.00001  -0.00254   0.00006  -0.00248   1.31464
   D50        0.01453   0.00001  -0.00002  -0.00001  -0.00003   0.01450
   D51       -3.09150   0.00000  -0.00026  -0.00005  -0.00031  -3.09180
   D52       -0.45706   0.00001   0.00343   0.00018   0.00361  -0.45345
   D53        1.74546   0.00000   0.00287   0.00018   0.00305   1.74851
   D54       -2.57334   0.00000   0.00328   0.00020   0.00348  -2.56986
   D55        1.57496   0.00001   0.00352   0.00014   0.00366   1.57862
   D56       -2.50571   0.00000   0.00296   0.00014   0.00310  -2.50261
   D57       -0.54132   0.00000   0.00337   0.00016   0.00353  -0.53779
   D58       -2.53899   0.00002   0.00365   0.00018   0.00384  -2.53515
   D59       -0.33647   0.00000   0.00309   0.00019   0.00328  -0.33319
   D60        1.62792   0.00001   0.00350   0.00020   0.00371   1.63163
   D61       -1.83334   0.00001  -0.00235  -0.00023  -0.00258  -1.83592
   D62        0.86542   0.00001  -0.00016  -0.00026  -0.00041   0.86501
   D63        2.45322   0.00000  -0.00212  -0.00020  -0.00232   2.45089
   D64       -1.13121   0.00000   0.00008  -0.00023  -0.00015  -1.13136
   D65        0.28547   0.00000  -0.00238  -0.00024  -0.00262   0.28285
   D66        2.98423   0.00001  -0.00019  -0.00027  -0.00045   2.98378
         Item               Value     Threshold  Converged?
 Maximum Force            0.000078     0.000450     YES
 RMS     Force            0.000013     0.000300     YES
 Maximum Displacement     0.011616     0.001800     NO 
 RMS     Displacement     0.003335     0.001200     NO 
 Predicted change in Energy=-4.165699D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 27 01:47:23 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.100037   -1.369542    0.523001
      2          6           0        2.268901   -1.102885   -0.957138
      3          6           0        3.717044   -1.160729   -1.422513
      4          1           0        3.758054   -0.979440   -2.491127
      5          1           0        4.141859   -2.137003   -1.222692
      6          1           0        4.319564   -0.410309   -0.918394
      7          7           0        1.610261    0.175571   -1.270749
      8          1           0        1.701331   -1.889900   -1.449117
      9          1           0        1.317941    0.175015   -2.237917
     10          1           0        2.266878    0.939855   -1.180074
     11          8           0        2.844061   -2.348864    0.970637
     12          1           0        2.661775   -2.506765    1.902894
     13          8           0        1.316539   -0.760747    1.222155
     14          1           0       -4.223063    0.311977    0.466655
     15          6           0       -3.845797   -0.284210    1.292621
     16          8           0       -1.016840   -0.995029   -0.783441
     17          1           0       -2.111010    1.490803    0.836662
     18          1           0       -4.035817    0.243881    2.220440
     19          1           0       -4.382441   -1.225018    1.315198
     20          6           0       -1.981100   -1.292081   -0.095700
     21          1           0       -1.277273    0.944581    2.103036
     22          7           0       -1.552732    0.711610    1.159836
     23          6           0       -2.350071   -0.525876    1.151590
     24          1           0       -2.429437   -2.784247   -1.136514
     25          8           0       -2.742546   -2.313144   -0.356257
     26          1           0       -2.006976   -1.149574    1.974705
     27         29           0        0.067123    0.623062   -0.047566
     28         17           0        0.587774    2.836056    0.147622
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.513418   0.000000
     3  C    2.538374   1.522182   0.000000
     4  H    3.462105   2.141479   1.084658   0.000000
     5  H    2.793829   2.155896   1.083285   1.759598   0.000000
     6  H    2.814968   2.164804   1.086414   1.764283   1.762284
     7  N    2.417601   1.471941   2.499453   2.726974   3.429183
     8  H    2.078218   1.087921   2.143712   2.478877   2.463434
     9  H    3.258834   2.043954   2.864401   2.711279   3.788222
    10  H    2.874303   2.054871   2.564023   2.761550   3.603391
    11  O    1.308824   2.366345   2.810860   3.833342   2.557315
    12  H    1.874281   3.210142   3.739483   4.779327   3.478025
    13  O    1.213802   2.402784   3.593978   4.449414   3.981682
    14  H    6.543109   6.795191   8.293559   8.608975   8.878250
    15  C    6.092881   6.566672   8.083118   8.521657   8.576846
    16  O    3.400290   3.292096   4.779699   5.071098   5.301813
    17  H    5.100281   5.397088   6.789750   7.184858   7.516667
    18  H    6.567582   7.187507   8.680489   9.189113   9.186847
    19  H    6.532303   7.029849   8.549903   8.989775   8.940710
    20  C    4.128495   4.340551   5.852054   6.226853   6.282884
    21  H    4.388382   5.111960   6.465681   7.082564   7.065665
    22  N    4.251996   4.730629   6.159929   6.662854   6.798485
    23  C    4.572785   5.110243   6.621098   7.126310   7.097754
    24  H    5.027079   4.993350   6.363713   6.586148   6.603658
    25  O    5.011396   5.190413   6.647652   6.970956   6.940949
    26  H    4.361581   5.184691   6.656247   7.294393   7.000467
    27  Cu   2.903232   2.941776   4.288860   4.707651   5.059877
    28  Cl   4.484964   4.422888   5.313374   5.618868   6.264231
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.794232   0.000000
     8  H    3.053850   2.075158   0.000000
     9  H    3.330688   1.010379   2.243450   0.000000
    10  H    2.470818   1.011681   2.898231   1.613844   0.000000
    11  O    3.082781   3.594279   2.715085   4.358190   3.971696
    12  H    3.886264   4.286329   3.541038   5.113135   4.641101
    13  O    3.704445   2.679092   2.925533   3.584376   3.092878
    14  H    8.684269   6.088091   6.604308   6.167349   6.724975
    15  C    8.460354   6.045728   6.392651   6.272143   6.706515
    16  O    5.370038   2.917093   2.938089   2.989265   3.831957
    17  H    6.931574   4.474245   5.584610   4.789784   4.851460
    18  H    8.949449   6.638619   7.136773   6.967382   7.195265
    19  H    9.020951   6.675420   6.715339   6.861419   7.424722
    20  C    6.415037   4.053716   3.968554   4.198230   4.919626
    21  H    6.503026   4.506845   5.433613   5.115784   4.831133
    22  N    6.329423   4.024873   4.915629   4.480337   4.485164
    23  C    6.984427   4.695102   5.003808   5.043245   5.375988
    24  H    7.157666   5.009761   4.238021   4.900323   5.993848
    25  O    7.335542   5.096757   4.595815   5.120463   6.029512
    26  H    6.995830   5.037200   5.101194   5.527730   5.708255
    27  Cu   4.462001   2.019331   3.309072   2.561822   2.494365
    28  Cl   5.059795   3.183619   5.111188   3.647613   2.859675
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.962945   0.000000
    13  O    2.217814   2.306869   0.000000
    14  H    7.568244   7.576879   5.692865   0.000000
    15  C    7.008613   6.903671   5.184763   1.086273   0.000000
    16  O    4.451540   4.799370   3.085768   3.681151   3.580265
    17  H    6.270064   6.316397   4.119001   2.446897   2.523501
    18  H    7.457684   7.247388   5.536566   1.765066   1.084360
    19  H    7.321480   7.183957   5.718616   1.762890   1.083335
    20  C    5.053319   5.198666   3.590749   2.813476   2.533838
    21  H    5.395785   5.240987   3.226756   3.428646   2.960408
    22  N    5.360418   5.354637   3.225590   2.787629   2.503485
    23  C    5.507725   5.441230   3.674803   2.163153   1.521672
    24  H    5.695562   5.935945   4.867260   3.920950   3.762573
    25  O    5.742133   5.860711   4.623580   3.124160   2.837698
    26  H    5.096961   4.862547   3.429763   3.053095   2.143678
    27  Cu   4.192906   4.509138   2.255695   4.332077   4.234404
    28  Cl   5.714156   5.994013   3.823965   5.442142   5.541086
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.162483   0.000000
    18  H    4.435361   2.678533   0.000000
    19  H    3.972965   3.572685   1.759908   0.000000
    20  C    1.221075   2.937791   3.456233   2.785959   0.000000
    21  H    3.487358   1.611577   2.848567   3.869098   3.214416
    22  N    2.641235   1.011562   2.740322   3.432479   2.403049
    23  C    2.396238   2.055072   2.139324   2.155479   1.509617
    24  H    2.306815   4.719202   4.797828   3.500901   1.873729
    25  O    2.213137   4.036323   3.853608   2.582060   1.300100
    26  H    2.934557   2.877074   2.473520   2.466470   2.075465
    27  Cu   2.081995   2.505812   4.703376   5.007109   2.804515
    28  Cl   4.256628   3.093205   5.691532   6.523694   4.868247
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.009842   0.000000
    23  C    2.053872   1.472137   0.000000
    24  H    5.072113   4.273506   3.215892   0.000000
    25  O    4.336810   3.586548   2.371068   0.963731   0.000000
    26  H    2.221356   2.081911   1.088225   3.539818   2.707090
    27  Cu   2.556533   2.022273   2.932722   4.362153   4.075639
    28  Cl   3.298443   3.181135   4.576186   6.506949   6.152982
                   26         27         28
    26  H    0.000000
    27  Cu   3.396131   0.000000
    28  Cl   5.094724   2.281780   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.66D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.944323   -1.055275    0.869434
      2          6           0        2.389606   -0.805776   -0.555314
      3          6           0        3.902353   -0.766817   -0.719984
      4          1           0        4.145536   -0.603788   -1.764382
      5          1           0        4.343168   -1.705430   -0.406623
      6          1           0        4.338790    0.035206   -0.131276
      7          7           0        1.722819    0.414887   -1.036964
      8          1           0        1.987345   -1.641504   -1.123923
      9          1           0        1.632136    0.374237   -2.042444
     10          1           0        2.294505    1.226660   -0.842805
     11          8           0        2.647314   -1.968827    1.489310
     12          1           0        2.291984   -2.121490    2.371182
     13          8           0        0.996682   -0.491822    1.377189
     14          1           0       -4.336562    0.158972   -0.504748
     15          6           0       -4.094086   -0.391960    0.399502
     16          8           0       -0.863341   -0.934609   -1.044838
     17          1           0       -2.427012    1.495722    0.239578
     18          1           0       -4.502441    0.138761    1.252390
     19          1           0       -4.559434   -1.368801    0.346143
     20          6           0       -1.924094   -1.287829   -0.553853
     21          1           0       -1.830632    1.036466    1.664568
     22          7           0       -1.893963    0.765760    0.693750
     23          6           0       -2.587787   -0.526533    0.568146
     24          1           0       -2.051581   -2.828644   -1.612388
     25          8           0       -2.546621   -2.366594   -0.926660
     26          1           0       -2.376268   -1.107446    1.463709
     27         29           0       -0.061810    0.772234   -0.162264
     28         17           0        0.258047    3.020689    0.058329
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6402773      0.3928015      0.2922633
 Leave Link  202 at Tue Jul 27 01:47:23 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1572.1903588008 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2185
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.66D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     141
 GePol: Fraction of low-weight points (<1% of avg)   =       6.45%
 GePol: Cavity surface area                          =    296.298 Ang**2
 GePol: Cavity volume                                =    305.598 Ang**3
 Leave Link  301 at Tue Jul 27 01:47:23 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.96D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.49D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul 27 01:47:24 2021, MaxMem=  4294967296 cpu:        17.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 27 01:47:24 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-30269.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000387   -0.000089   -0.000197 Ang=   0.05 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Leave Link  401 at Tue Jul 27 01:47:25 2021, MaxMem=  4294967296 cpu:         8.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14322675.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.77D-15 for    489.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.88D-15 for   1644    307.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.33D-15 for    455.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.40D-12 for   1546   1543.
 E= -2747.60105028418    
 DIIS: error= 1.17D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.60105028418     IErMin= 1 ErrMin= 1.17D-04
 ErrMax= 1.17D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-05 BMatP= 7.29D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.478 Goal=   None    Shift=    0.000
 Gap=     0.476 Goal=   None    Shift=    0.000
 RMSDP=1.43D-04 MaxDP=2.09D-02              OVMax= 7.98D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.13D-04    CP:  1.00D+00
 E= -2747.60106969251     Delta-E=       -0.000019408323 Rises=F Damp=F
 DIIS: error= 1.83D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.60106969251     IErMin= 2 ErrMin= 1.83D-05
 ErrMax= 1.83D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-06 BMatP= 7.29D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.809D-01 0.108D+01
 Coeff:     -0.809D-01 0.108D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.96D-05 MaxDP=2.31D-03 DE=-1.94D-05 OVMax= 2.12D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.09D-05    CP:  1.00D+00  1.11D+00
 E= -2747.60107039470     Delta-E=       -0.000000702192 Rises=F Damp=F
 DIIS: error= 6.33D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.60107039470     IErMin= 3 ErrMin= 6.33D-06
 ErrMax= 6.33D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-07 BMatP= 1.34D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.295D-01 0.263D+00 0.766D+00
 Coeff:     -0.295D-01 0.263D+00 0.766D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.20D-06 MaxDP=6.21D-04 DE=-7.02D-07 OVMax= 7.95D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.88D-06    CP:  1.00D+00  1.14D+00  1.03D+00
 E= -2747.60107043677     Delta-E=       -0.000000042069 Rises=F Damp=F
 DIIS: error= 5.43D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.60107043677     IErMin= 4 ErrMin= 5.43D-06
 ErrMax= 5.43D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-07 BMatP= 2.55D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.275D-03-0.804D-01 0.443D+00 0.637D+00
 Coeff:      0.275D-03-0.804D-01 0.443D+00 0.637D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.48D-06 MaxDP=4.05D-04 DE=-4.21D-08 OVMax= 4.39D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.31D-06    CP:  1.00D+00  1.13D+00  1.15D+00  6.06D-01
 E= -2747.60107046783     Delta-E=       -0.000000031065 Rises=F Damp=F
 DIIS: error= 1.94D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.60107046783     IErMin= 5 ErrMin= 1.94D-06
 ErrMax= 1.94D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.62D-09 BMatP= 1.50D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.158D-02-0.450D-01 0.130D+00 0.244D+00 0.670D+00
 Coeff:      0.158D-02-0.450D-01 0.130D+00 0.244D+00 0.670D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.45D-06 MaxDP=3.99D-04 DE=-3.11D-08 OVMax= 1.87D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  9.37D-07    CP:  1.00D+00  1.14D+00  1.17D+00  7.84D-01  7.02D-01
 E= -2747.60107047127     Delta-E=       -0.000000003433 Rises=F Damp=F
 DIIS: error= 1.54D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.60107047127     IErMin= 6 ErrMin= 1.54D-06
 ErrMax= 1.54D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-09 BMatP= 6.62D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.648D-03-0.193D-02-0.434D-01-0.383D-01 0.290D+00 0.793D+00
 Coeff:      0.648D-03-0.193D-02-0.434D-01-0.383D-01 0.290D+00 0.793D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.12D-06 MaxDP=1.35D-04 DE=-3.43D-09 OVMax= 2.46D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.85D-07    CP:  1.00D+00  1.14D+00  1.20D+00  7.76D-01  1.05D+00
                    CP:  1.40D+00
 E= -2747.60107047421     Delta-E=       -0.000000002947 Rises=F Damp=F
 DIIS: error= 1.48D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.60107047421     IErMin= 7 ErrMin= 1.48D-06
 ErrMax= 1.48D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-09 BMatP= 2.70D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.305D-03 0.157D-01-0.642D-01-0.103D+00-0.111D+00 0.308D+00
 Coeff-Com:  0.955D+00
 Coeff:     -0.305D-03 0.157D-01-0.642D-01-0.103D+00-0.111D+00 0.308D+00
 Coeff:      0.955D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.81D-06 MaxDP=2.67D-04 DE=-2.95D-09 OVMax= 2.93D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.53D-07    CP:  1.00D+00  1.14D+00  1.21D+00  8.64D-01  1.17D+00
                    CP:  2.25D+00  1.66D+00
 E= -2747.60107047717     Delta-E=       -0.000000002954 Rises=F Damp=F
 DIIS: error= 1.24D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.60107047717     IErMin= 8 ErrMin= 1.24D-06
 ErrMax= 1.24D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-09 BMatP= 1.52D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.529D-03 0.753D-02 0.250D-02-0.145D-01-0.221D+00-0.378D+00
 Coeff-Com:  0.383D+00 0.122D+01
 Coeff:     -0.529D-03 0.753D-02 0.250D-02-0.145D-01-0.221D+00-0.378D+00
 Coeff:      0.383D+00 0.122D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.36D-06 MaxDP=3.25D-04 DE=-2.95D-09 OVMax= 4.20D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.20D-07    CP:  1.00D+00  1.15D+00  1.24D+00  9.26D-01  1.47D+00
                    CP:  3.00D+00  3.00D+00  2.18D+00
 E= -2747.60107048058     Delta-E=       -0.000000003412 Rises=F Damp=F
 DIIS: error= 1.01D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.60107048058     IErMin= 9 ErrMin= 1.01D-06
 ErrMax= 1.01D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-10 BMatP= 1.07D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.282D-03-0.210D-01 0.934D-01 0.149D+00 0.104D+00-0.566D+00
 Coeff-Com: -0.140D+01 0.400D+00 0.224D+01
 Coeff:      0.282D-03-0.210D-01 0.934D-01 0.149D+00 0.104D+00-0.566D+00
 Coeff:     -0.140D+01 0.400D+00 0.224D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.97D-06 MaxDP=8.78D-04 DE=-3.41D-09 OVMax= 9.83D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.42D-06    CP:  1.00D+00  1.16D+00  1.30D+00  1.13D+00  1.98D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.60107048526     Delta-E=       -0.000000004686 Rises=F Damp=F
 DIIS: error= 3.71D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.60107048526     IErMin=10 ErrMin= 3.71D-07
 ErrMax= 3.71D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-10 BMatP= 6.59D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.300D-03-0.111D-01 0.351D-01 0.631D-01 0.124D+00-0.900D-01
 Coeff-Com: -0.690D+00-0.292D+00 0.899D+00 0.961D+00
 Coeff:      0.300D-03-0.111D-01 0.351D-01 0.631D-01 0.124D+00-0.900D-01
 Coeff:     -0.690D+00-0.292D+00 0.899D+00 0.961D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.30D-06 MaxDP=3.26D-04 DE=-4.69D-09 OVMax= 3.97D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.24D-07    CP:  1.00D+00  1.17D+00  1.33D+00  1.20D+00  2.24D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.47D+00
 E= -2747.60107048585     Delta-E=       -0.000000000590 Rises=F Damp=F
 DIIS: error= 1.15D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.60107048585     IErMin=11 ErrMin= 1.15D-07
 ErrMax= 1.15D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-11 BMatP= 1.37D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.207D-04 0.112D-02-0.849D-02-0.116D-01 0.117D-01 0.820D-01
 Coeff-Com:  0.860D-01-0.143D+00-0.191D+00 0.235D+00 0.938D+00
 Coeff:      0.207D-04 0.112D-02-0.849D-02-0.116D-01 0.117D-01 0.820D-01
 Coeff:      0.860D-01-0.143D+00-0.191D+00 0.235D+00 0.938D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.98D-07 MaxDP=7.22D-05 DE=-5.90D-10 OVMax= 7.23D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.53D-08    CP:  1.00D+00  1.17D+00  1.33D+00  1.22D+00  2.28D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.57D+00
                    CP:  1.23D+00
 E= -2747.60107048593     Delta-E=       -0.000000000073 Rises=F Damp=F
 DIIS: error= 5.85D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.60107048593     IErMin=12 ErrMin= 5.85D-08
 ErrMax= 5.85D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-12 BMatP= 1.56D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.225D-04 0.147D-02-0.624D-02-0.984D-02-0.869D-02 0.378D-01
 Coeff-Com:  0.904D-01-0.135D-01-0.153D+00-0.150D-01 0.303D+00 0.773D+00
 Coeff:     -0.225D-04 0.147D-02-0.624D-02-0.984D-02-0.869D-02 0.378D-01
 Coeff:      0.904D-01-0.135D-01-0.153D+00-0.150D-01 0.303D+00 0.773D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.28D-08 MaxDP=9.04D-06 DE=-7.28D-11 OVMax= 1.47D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.03D-08    CP:  1.00D+00  1.17D+00  1.33D+00  1.22D+00  2.29D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.58D+00
                    CP:  1.26D+00  1.26D+00
 E= -2747.60107048587     Delta-E=        0.000000000058 Rises=F Damp=F
 DIIS: error= 4.79D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -2747.60107048593     IErMin=13 ErrMin= 4.79D-08
 ErrMax= 4.79D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-12 BMatP= 4.09D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.102D-04-0.615D-04 0.134D-02 0.167D-02-0.503D-02-0.161D-01
 Coeff-Com: -0.108D-01 0.402D-01 0.266D-01-0.664D-01-0.212D+00 0.123D+00
 Coeff-Com:  0.112D+01
 Coeff:     -0.102D-04-0.615D-04 0.134D-02 0.167D-02-0.503D-02-0.161D-01
 Coeff:     -0.108D-01 0.402D-01 0.266D-01-0.664D-01-0.212D+00 0.123D+00
 Coeff:      0.112D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.39D-08 MaxDP=2.39D-06 DE= 5.82D-11 OVMax= 1.55D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.13D-08    CP:  1.00D+00  1.17D+00  1.33D+00  1.22D+00  2.29D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.58D+00
                    CP:  1.26D+00  1.47D+00  1.97D+00
 E= -2747.60107048594     Delta-E=       -0.000000000068 Rises=F Damp=F
 DIIS: error= 3.93D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.60107048594     IErMin=14 ErrMin= 3.93D-08
 ErrMax= 3.93D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-12 BMatP= 2.21D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.169D-04-0.115D-02 0.490D-02 0.773D-02 0.620D-02-0.307D-01
 Coeff-Com: -0.698D-01 0.140D-01 0.119D+00 0.591D-02-0.251D+00-0.573D+00
 Coeff-Com:  0.128D+00 0.164D+01
 Coeff:      0.169D-04-0.115D-02 0.490D-02 0.773D-02 0.620D-02-0.307D-01
 Coeff:     -0.698D-01 0.140D-01 0.119D+00 0.591D-02-0.251D+00-0.573D+00
 Coeff:      0.128D+00 0.164D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.24D-08 MaxDP=3.89D-06 DE=-6.82D-11 OVMax= 2.57D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.12D-08    CP:  1.00D+00  1.17D+00  1.33D+00  1.22D+00  2.30D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.59D+00
                    CP:  1.26D+00  1.70D+00  3.00D+00  2.31D+00
 E= -2747.60107048586     Delta-E=        0.000000000076 Rises=F Damp=F
 DIIS: error= 2.76D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=14 EnMin= -2747.60107048594     IErMin=15 ErrMin= 2.76D-08
 ErrMax= 2.76D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.67D-13 BMatP= 1.50D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.172D-04-0.604D-03 0.177D-02 0.313D-02 0.756D-02-0.464D-02
 Coeff-Com: -0.315D-01-0.234D-01 0.464D-01 0.555D-01 0.209D-01-0.414D+00
 Coeff-Com: -0.777D+00 0.909D+00 0.121D+01
 Coeff:      0.172D-04-0.604D-03 0.177D-02 0.313D-02 0.756D-02-0.464D-02
 Coeff:     -0.315D-01-0.234D-01 0.464D-01 0.555D-01 0.209D-01-0.414D+00
 Coeff:     -0.777D+00 0.909D+00 0.121D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.42D-08 MaxDP=4.20D-06 DE= 7.64D-11 OVMax= 2.64D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.55D-08    CP:  1.00D+00  1.17D+00  1.33D+00  1.22D+00  2.31D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.58D+00
                    CP:  1.26D+00  1.90D+00  3.00D+00  3.00D+00  2.38D+00
 E= -2747.60107048588     Delta-E=       -0.000000000024 Rises=F Damp=F
 DIIS: error= 1.35D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=14 EnMin= -2747.60107048594     IErMin=16 ErrMin= 1.35D-08
 ErrMax= 1.35D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-13 BMatP= 8.67D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.285D-05 0.488D-03-0.248D-02-0.376D-02-0.345D-03 0.184D-01
 Coeff-Com:  0.321D-01-0.211D-01-0.581D-01 0.237D-01 0.181D+00 0.185D+00
 Coeff-Com: -0.474D+00-0.680D+00 0.598D+00 0.120D+01
 Coeff:     -0.285D-05 0.488D-03-0.248D-02-0.376D-02-0.345D-03 0.184D-01
 Coeff:      0.321D-01-0.211D-01-0.581D-01 0.237D-01 0.181D+00 0.185D+00
 Coeff:     -0.474D+00-0.680D+00 0.598D+00 0.120D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.81D-08 MaxDP=4.03D-06 DE=-2.36D-11 OVMax= 2.24D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  9.64D-09    CP:  1.00D+00  1.17D+00  1.33D+00  1.22D+00  2.32D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.58D+00
                    CP:  1.26D+00  2.04D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.99D+00
 E= -2747.60107048592     Delta-E=       -0.000000000031 Rises=F Damp=F
 DIIS: error= 4.60D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=14 EnMin= -2747.60107048594     IErMin=17 ErrMin= 4.60D-09
 ErrMax= 4.60D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-14 BMatP= 3.10D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.337D-05 0.230D-03-0.980D-03-0.156D-02-0.107D-02 0.546D-02
 Coeff-Com:  0.144D-01-0.325D-02-0.230D-01-0.104D-02 0.487D-01 0.111D+00
 Coeff-Com: -0.211D-01-0.321D+00-0.374D-02 0.333D+00 0.864D+00
 Coeff:     -0.337D-05 0.230D-03-0.980D-03-0.156D-02-0.107D-02 0.546D-02
 Coeff:      0.144D-01-0.325D-02-0.230D-01-0.104D-02 0.487D-01 0.111D+00
 Coeff:     -0.211D-01-0.321D+00-0.374D-02 0.333D+00 0.864D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.42D-09 MaxDP=1.18D-06 DE=-3.09D-11 OVMax= 3.45D-07

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.81D-09    CP:  1.00D+00  1.17D+00  1.33D+00  1.22D+00  2.32D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.58D+00
                    CP:  1.26D+00  2.06D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.15D+00  1.20D+00
 E= -2747.60107048588     Delta-E=        0.000000000035 Rises=F Damp=F
 DIIS: error= 3.39D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=14 EnMin= -2747.60107048594     IErMin=18 ErrMin= 3.39D-09
 ErrMax= 3.39D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-14 BMatP= 4.19D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.620D-06-0.124D-03 0.637D-03 0.953D-03 0.143D-03-0.508D-02
 Coeff-Com: -0.779D-02 0.536D-02 0.150D-01-0.667D-02-0.478D-01-0.469D-01
 Coeff-Com:  0.133D+00 0.173D+00-0.168D+00-0.320D+00 0.360D-01 0.124D+01
 Coeff:      0.620D-06-0.124D-03 0.637D-03 0.953D-03 0.143D-03-0.508D-02
 Coeff:     -0.779D-02 0.536D-02 0.150D-01-0.667D-02-0.478D-01-0.469D-01
 Coeff:      0.133D+00 0.173D+00-0.168D+00-0.320D+00 0.360D-01 0.124D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.37D-09 MaxDP=4.15D-07 DE= 3.55D-11 OVMax= 1.32D-07

 Error on total polarization charges =  0.01486
 SCF Done:  E(UBHandHLYP) =  -2747.60107049     A.U. after   18 cycles
            NFock= 18  Conv=0.24D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739201837275D+03 PE=-9.651242294902D+03 EE= 2.592249028340D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Tue Jul 27 01:50:05 2021, MaxMem=  4294967296 cpu:      2529.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14012479D+03


 **** Warning!!: The largest beta MO coefficient is  0.13731282D+03

 Leave Link  801 at Tue Jul 27 01:50:05 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul 27 01:50:07 2021, MaxMem=  4294967296 cpu:        23.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 27 01:50:07 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     270
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 27 01:54:34 2021, MaxMem=  4294967296 cpu:      4226.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.10D+02 2.86D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.01D+01 5.25D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.37D-01 2.03D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.67D-03 8.27D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 5.67D-05 7.47D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.62D-07 4.74D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.98D-09 4.44D-06.
     29 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 5.21D-11 5.88D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.72D-13 2.89D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.70D-15 5.68D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 3.68D-15 6.55D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   624 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.28 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 27 02:12:21 2021, MaxMem=  4294967296 cpu:     17049.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     270
 Leave Link  701 at Tue Jul 27 02:12:31 2021, MaxMem=  4294967296 cpu:       143.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 27 02:12:31 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 27 02:16:05 2021, MaxMem=  4294967296 cpu:      3423.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-8.67205124D-01-3.89077184D+00-5.02931876D-01
 Polarizability= 1.66181395D+02 2.72234684D-02 1.62960905D+02
                -9.38946252D+00 2.27209206D+00 1.36712053D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000122    0.000005093   -0.000000925
      2        6           0.000000242    0.000002592   -0.000000505
      3        6           0.000000262    0.000006088   -0.000000631
      4        1           0.000000226    0.000007052   -0.000000699
      5        1           0.000001454    0.000005776   -0.000002424
      6        1          -0.000000321    0.000005540    0.000000717
      7        7          -0.000002137    0.000003586    0.000002958
      8        1           0.000000717    0.000003467   -0.000002730
      9        1           0.000000747    0.000005017   -0.000000013
     10        1          -0.000001703    0.000003684    0.000001761
     11        8           0.000002554   -0.000000262   -0.000002496
     12        1           0.000001330   -0.000000752   -0.000002693
     13        8           0.000005662    0.000002616   -0.000002786
     14        1           0.000004674   -0.000001837   -0.000000393
     15        6          -0.000000803   -0.000002130    0.000003772
     16        8           0.000005793    0.000004242   -0.000003646
     17        1          -0.000003508   -0.000004978   -0.000002286
     18        1          -0.000003686   -0.000007233   -0.000002332
     19        1           0.000000584   -0.000006998    0.000000239
     20        6          -0.000001599   -0.000004563    0.000002038
     21        1          -0.000001759   -0.000004604    0.000001459
     22        7          -0.000002099   -0.000007484    0.000000199
     23        6          -0.000003125   -0.000000471    0.000008390
     24        1           0.000003887   -0.000002131   -0.000003791
     25        8          -0.000001489   -0.000001835   -0.000001992
     26        1           0.000001365   -0.000008025    0.000002255
     27       29          -0.000004684   -0.000002485    0.000001188
     28       17          -0.000002460    0.000001033    0.000005363
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000008390 RMS     0.000003455
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 27 02:16:05 2021, MaxMem=  4294967296 cpu:         5.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000010551 RMS     0.000002605
 Search for a local minimum.
 Step number  21 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .26046D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -3.80D-07 DEPred=-4.17D-07 R= 9.12D-01
 Trust test= 9.12D-01 RLast= 1.43D-02 DXMaxT set to 1.50D+00
 ITU=  0  1  0  1  0 -1  0  0  0  1  1  1  1  1  0 -1  0  1  0  1
 ITU=  0
     Eigenvalues ---    0.00110   0.00212   0.00292   0.00331   0.00431
     Eigenvalues ---    0.00438   0.00469   0.01300   0.01417   0.01990
     Eigenvalues ---    0.02067   0.02312   0.02905   0.02927   0.03277
     Eigenvalues ---    0.03450   0.03898   0.03967   0.04106   0.04494
     Eigenvalues ---    0.04623   0.04644   0.04796   0.04898   0.05441
     Eigenvalues ---    0.05519   0.05846   0.06057   0.06071   0.07004
     Eigenvalues ---    0.07117   0.07364   0.08266   0.08721   0.09308
     Eigenvalues ---    0.09404   0.09883   0.10364   0.11298   0.11828
     Eigenvalues ---    0.13069   0.13394   0.14301   0.15615   0.15901
     Eigenvalues ---    0.15976   0.16199   0.16996   0.18232   0.20110
     Eigenvalues ---    0.24781   0.25066   0.26004   0.26326   0.30510
     Eigenvalues ---    0.31588   0.32502   0.34278   0.34394   0.35963
     Eigenvalues ---    0.36038   0.36254   0.36383   0.36600   0.36843
     Eigenvalues ---    0.37182   0.37359   0.47175   0.47206   0.47688
     Eigenvalues ---    0.47909   0.49920   0.51263   0.55149   0.55280
     Eigenvalues ---    0.76298   0.81774   0.89096
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    21   20   19   18   17
 RFO step:  Lambda=-4.10046469D-09.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  2.96D-05 SmlDif=  1.00D-05
 RMS Error=  0.1599006797D-04 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.55593   -0.63996    0.08874   -0.00561    0.00090
 Iteration  1 RMS(Cart)=  0.00049309 RMS(Int)=  0.00000056
 Iteration  2 RMS(Cart)=  0.00000016 RMS(Int)=  0.00000055
 ITry= 1 IFail=0 DXMaxC= 1.66D-03 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85995   0.00000  -0.00001   0.00000  -0.00001   2.85994
    R2        2.47332   0.00000   0.00002   0.00000   0.00002   2.47334
    R3        2.29375   0.00000  -0.00001   0.00000  -0.00001   2.29374
    R4        2.87651   0.00000   0.00001   0.00000   0.00001   2.87651
    R5        2.78156   0.00000  -0.00001   0.00000  -0.00001   2.78156
    R6        2.05587   0.00000   0.00000   0.00000   0.00000   2.05587
    R7        2.04971   0.00000   0.00000   0.00000   0.00000   2.04971
    R8        2.04711   0.00000   0.00000   0.00000   0.00000   2.04711
    R9        2.05302   0.00000   0.00000   0.00000   0.00000   2.05303
   R10        1.90934   0.00000   0.00000   0.00000   0.00000   1.90934
   R11        1.91180   0.00000   0.00000   0.00000   0.00000   1.91180
   R12        3.81598   0.00000   0.00001   0.00001   0.00001   3.81600
   R13        1.81970   0.00000   0.00000   0.00000   0.00000   1.81970
   R14        2.05276   0.00000   0.00000   0.00000   0.00001   2.05276
   R15        2.04914   0.00000  -0.00001   0.00000  -0.00001   2.04914
   R16        2.04721   0.00000   0.00000   0.00000   0.00000   2.04721
   R17        2.87554   0.00000   0.00000   0.00000   0.00000   2.87555
   R18        4.05096   0.00000   0.00008   0.00003   0.00011   4.05107
   R19        2.30750   0.00001   0.00002   0.00000   0.00002   2.30751
   R20        3.93440   0.00000  -0.00021   0.00001  -0.00020   3.93420
   R21        1.91157   0.00000   0.00000   0.00000   0.00000   1.91158
   R22        2.85276   0.00000   0.00001   0.00001   0.00002   2.85278
   R23        2.45683   0.00000  -0.00001   0.00000  -0.00001   2.45683
   R24        1.90832   0.00000   0.00000   0.00000   0.00000   1.90832
   R25        2.78194  -0.00001  -0.00001   0.00000  -0.00001   2.78193
   R26        3.82154   0.00000   0.00002  -0.00002   0.00000   3.82155
   R27        2.05645   0.00000   0.00001   0.00000   0.00001   2.05645
   R28        1.82119   0.00000   0.00000   0.00000   0.00000   1.82119
   R29        4.31194   0.00000   0.00004   0.00000   0.00003   4.31197
    A1        1.98548   0.00000  -0.00002   0.00000  -0.00002   1.98546
    A2        2.14956   0.00000   0.00001   0.00000   0.00001   2.14957
    A3        2.14746   0.00000   0.00001   0.00000   0.00001   2.14747
    A4        1.98064   0.00000  -0.00004   0.00000  -0.00004   1.98059
    A5        1.88755   0.00000  -0.00001   0.00000  -0.00001   1.88753
    A6        1.83030   0.00000   0.00005   0.00000   0.00005   1.83035
    A7        1.97530   0.00000  -0.00001   0.00000   0.00000   1.97530
    A8        1.90771   0.00000   0.00002   0.00000   0.00002   1.90773
    A9        1.87395   0.00000   0.00001   0.00000   0.00001   1.87395
   A10        1.90797   0.00000   0.00000   0.00000   0.00001   1.90798
   A11        1.92936   0.00000   0.00000   0.00000   0.00000   1.92936
   A12        1.93854   0.00000  -0.00001   0.00000  -0.00001   1.93852
   A13        1.89392   0.00000   0.00000   0.00000   0.00000   1.89392
   A14        1.89731   0.00000   0.00000   0.00000   0.00000   1.89731
   A15        1.89591   0.00000   0.00000   0.00000   0.00000   1.89591
   A16        1.91020   0.00000   0.00000   0.00000   0.00000   1.91020
   A17        1.92478   0.00000  -0.00001   0.00000  -0.00001   1.92478
   A18        1.98817   0.00001  -0.00001   0.00000  -0.00001   1.98816
   A19        1.84833   0.00000   0.00000   0.00000  -0.00001   1.84833
   A20        1.93784   0.00000   0.00004   0.00002   0.00006   1.93790
   A21        1.84864   0.00000  -0.00002  -0.00002  -0.00004   1.84860
   A22        1.92431   0.00000   0.00000   0.00000   0.00000   1.92431
   A23        1.89911   0.00000  -0.00001   0.00000  -0.00001   1.89910
   A24        1.89699   0.00000   0.00002   0.00000   0.00002   1.89701
   A25        1.93700  -0.00001  -0.00007  -0.00001  -0.00008   1.93692
   A26        2.43627  -0.00001  -0.00009  -0.00002  -0.00010   2.43617
   A27        1.89473   0.00000   0.00001   0.00000   0.00001   1.89474
   A28        1.90593   0.00000   0.00002   0.00001   0.00003   1.90596
   A29        1.64553   0.00000   0.00004  -0.00001   0.00004   1.64556
   A30        1.92936   0.00000   0.00002   0.00001   0.00003   1.92938
   A31        1.63856   0.00000   0.00004   0.00003   0.00006   1.63863
   A32        1.98355   0.00000   0.00009  -0.00001   0.00008   1.98363
   A33        2.13518   0.00000   0.00000   0.00000   0.00000   2.13517
   A34        2.14205   0.00000  -0.00001   0.00000  -0.00001   2.14204
   A35        2.00540   0.00000   0.00001   0.00000   0.00001   2.00541
   A36        1.84547   0.00000   0.00000   0.00001   0.00001   1.84548
   A37        1.92495   0.00000  -0.00003   0.00000  -0.00004   1.92492
   A38        1.85986   0.00000  -0.00014   0.00000  -0.00014   1.85972
   A39        1.92506   0.00000   0.00004   0.00000   0.00004   1.92510
   A40        1.92758   0.00000   0.00003   0.00000   0.00003   1.92760
   A41        1.97544   0.00001   0.00009   0.00000   0.00009   1.97553
   A42        1.97951   0.00000  -0.00006   0.00001  -0.00005   1.97946
   A43        1.98053   0.00000  -0.00006  -0.00001  -0.00007   1.98046
   A44        1.87433   0.00000  -0.00003   0.00000  -0.00003   1.87430
   A45        1.83071   0.00000   0.00005  -0.00001   0.00003   1.83074
   A46        1.88260   0.00000   0.00006   0.00000   0.00006   1.88266
   A47        1.93466   0.00000   0.00000   0.00000   0.00000   1.93467
   A48        1.58234   0.00000  -0.00002   0.00002   0.00000   1.58233
   A49        1.66330   0.00000  -0.00002  -0.00002  -0.00004   1.66325
   A50        1.39796   0.00000   0.00000   0.00000   0.00001   1.39797
   A51        2.69700   0.00000   0.00042   0.00003   0.00046   2.69746
   A52        1.66015   0.00000  -0.00006  -0.00001  -0.00007   1.66008
   A53        2.98030   0.00000  -0.00002   0.00002   0.00001   2.98030
   A54        3.05673   0.00001   0.00024   0.00001   0.00025   3.05698
    D1       -0.73055   0.00000  -0.00033   0.00002  -0.00031  -0.73086
    D2       -2.93733   0.00000  -0.00028   0.00001  -0.00026  -2.93759
    D3        1.35034   0.00000  -0.00030   0.00002  -0.00028   1.35006
    D4        2.44981   0.00000  -0.00036   0.00002  -0.00034   2.44947
    D5        0.24303   0.00000  -0.00031   0.00001  -0.00029   0.24273
    D6       -1.75249   0.00000  -0.00033   0.00002  -0.00032  -1.75280
    D7       -3.08712   0.00000   0.00000   0.00000   0.00000  -3.08712
    D8        0.01576   0.00000   0.00004   0.00000   0.00004   0.01579
    D9        3.12303   0.00000   0.00010   0.00000   0.00010   3.12313
   D10        1.03932   0.00000   0.00009   0.00000   0.00010   1.03942
   D11       -1.06658   0.00000   0.00010   0.00000   0.00010  -1.06648
   D12       -1.00051   0.00000   0.00004   0.00001   0.00005  -1.00046
   D13       -3.08421   0.00000   0.00003   0.00001   0.00004  -3.08417
   D14        1.09307   0.00000   0.00004   0.00001   0.00005   1.09312
   D15        1.08702   0.00000   0.00006   0.00000   0.00006   1.08708
   D16       -0.99668   0.00000   0.00005   0.00001   0.00006  -0.99663
   D17       -3.10259   0.00000   0.00006   0.00001   0.00006  -3.10253
   D18       -2.67461   0.00000  -0.00019  -0.00003  -0.00022  -2.67483
   D19        1.58190   0.00000  -0.00019  -0.00002  -0.00021   1.58169
   D20       -0.49381   0.00000  -0.00015   0.00000  -0.00015  -0.49397
   D21        1.39869   0.00000  -0.00012  -0.00003  -0.00015   1.39854
   D22       -0.62799   0.00000  -0.00011  -0.00002  -0.00014  -0.62812
   D23       -2.70370   0.00000  -0.00008  -0.00001  -0.00008  -2.70378
   D24       -0.70810   0.00000  -0.00014  -0.00003  -0.00017  -0.70827
   D25       -2.73477   0.00000  -0.00014  -0.00002  -0.00016  -2.73493
   D26        1.47270   0.00000  -0.00010   0.00000  -0.00010   1.47259
   D27       -1.15236   0.00000   0.00020   0.00003   0.00023  -1.15213
   D28        2.42204   0.00000  -0.00023   0.00000  -0.00023   2.42181
   D29        1.01363   0.00000   0.00022   0.00004   0.00027   1.01390
   D30       -1.69516   0.00000  -0.00020   0.00001  -0.00019  -1.69535
   D31        3.01226   0.00000   0.00023   0.00004   0.00027   3.01253
   D32        0.30347   0.00000  -0.00020   0.00001  -0.00019   0.30328
   D33       -1.07567   0.00000   0.00005  -0.00005   0.00001  -1.07566
   D34        1.06940   0.00000  -0.00008  -0.00005  -0.00013   1.06927
   D35        3.11398   0.00000   0.00009  -0.00004   0.00005   3.11403
   D36       -1.02414   0.00000  -0.00004  -0.00004  -0.00009  -1.02422
   D37        1.03057   0.00000   0.00005  -0.00005   0.00000   1.03057
   D38       -3.10755   0.00000  -0.00008  -0.00005  -0.00014  -3.10768
   D39        0.02076   0.00000  -0.00006  -0.00001  -0.00008   0.02068
   D40       -3.08295   0.00000  -0.00013  -0.00002  -0.00015  -3.08310
   D41        2.88551   0.00001   0.00049   0.00001   0.00049   2.88600
   D42       -0.17122   0.00000   0.00025  -0.00001   0.00024  -0.17098
   D43       -1.58554   0.00000   0.00062   0.00001   0.00063  -1.58491
   D44        2.41052  -0.00001  -0.00039   0.00002  -0.00037   2.41015
   D45        0.20796   0.00000  -0.00025   0.00003  -0.00022   0.20774
   D46       -1.79182   0.00000  -0.00032   0.00004  -0.00028  -1.79210
   D47       -0.76620   0.00000  -0.00033   0.00003  -0.00030  -0.76650
   D48       -2.96877   0.00000  -0.00019   0.00004  -0.00015  -2.96892
   D49        1.31464   0.00000  -0.00026   0.00005  -0.00022   1.31443
   D50        0.01450   0.00000   0.00001   0.00001   0.00002   0.01452
   D51       -3.09180   0.00000  -0.00005   0.00001  -0.00004  -3.09185
   D52       -0.45345   0.00000   0.00043  -0.00004   0.00040  -0.45306
   D53        1.74851   0.00000   0.00030  -0.00004   0.00026   1.74877
   D54       -2.56986   0.00000   0.00036  -0.00005   0.00031  -2.56955
   D55        1.57862   0.00000   0.00044  -0.00003   0.00041   1.57902
   D56       -2.50261   0.00000   0.00030  -0.00003   0.00027  -2.50234
   D57       -0.53779   0.00000   0.00037  -0.00004   0.00032  -0.53747
   D58       -2.53515   0.00000   0.00057  -0.00004   0.00054  -2.53462
   D59       -0.33319   0.00000   0.00044  -0.00004   0.00040  -0.33279
   D60        1.63163   0.00000   0.00050  -0.00005   0.00045   1.63208
   D61       -1.83592   0.00000  -0.00029   0.00003  -0.00026  -1.83619
   D62        0.86501   0.00000   0.00016   0.00006   0.00022   0.86523
   D63        2.45089   0.00000  -0.00024   0.00002  -0.00021   2.45068
   D64       -1.13136   0.00000   0.00021   0.00005   0.00027  -1.13109
   D65        0.28285   0.00000  -0.00037   0.00003  -0.00035   0.28250
   D66        2.98378   0.00000   0.00008   0.00006   0.00014   2.98392
         Item               Value     Threshold  Converged?
 Maximum Force            0.000011     0.000450     YES
 RMS     Force            0.000003     0.000300     YES
 Maximum Displacement     0.001663     0.001800     YES
 RMS     Displacement     0.000493     0.001200     YES
 Predicted change in Energy=-1.705637D-08
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5134         -DE/DX =    0.0                 !
 ! R2    R(1,11)                 1.3088         -DE/DX =    0.0                 !
 ! R3    R(1,13)                 1.2138         -DE/DX =    0.0                 !
 ! R4    R(2,3)                  1.5222         -DE/DX =    0.0                 !
 ! R5    R(2,7)                  1.4719         -DE/DX =    0.0                 !
 ! R6    R(2,8)                  1.0879         -DE/DX =    0.0                 !
 ! R7    R(3,4)                  1.0847         -DE/DX =    0.0                 !
 ! R8    R(3,5)                  1.0833         -DE/DX =    0.0                 !
 ! R9    R(3,6)                  1.0864         -DE/DX =    0.0                 !
 ! R10   R(7,9)                  1.0104         -DE/DX =    0.0                 !
 ! R11   R(7,10)                 1.0117         -DE/DX =    0.0                 !
 ! R12   R(7,27)                 2.0193         -DE/DX =    0.0                 !
 ! R13   R(11,12)                0.9629         -DE/DX =    0.0                 !
 ! R14   R(14,15)                1.0863         -DE/DX =    0.0                 !
 ! R15   R(15,18)                1.0844         -DE/DX =    0.0                 !
 ! R16   R(15,19)                1.0833         -DE/DX =    0.0                 !
 ! R17   R(15,23)                1.5217         -DE/DX =    0.0                 !
 ! R18   R(15,26)                2.1437         -DE/DX =    0.0                 !
 ! R19   R(16,20)                1.2211         -DE/DX =    0.0                 !
 ! R20   R(16,27)                2.082          -DE/DX =    0.0                 !
 ! R21   R(17,22)                1.0116         -DE/DX =    0.0                 !
 ! R22   R(20,23)                1.5096         -DE/DX =    0.0                 !
 ! R23   R(20,25)                1.3001         -DE/DX =    0.0                 !
 ! R24   R(21,22)                1.0098         -DE/DX =    0.0                 !
 ! R25   R(22,23)                1.4721         -DE/DX =    0.0                 !
 ! R26   R(22,27)                2.0223         -DE/DX =    0.0                 !
 ! R27   R(23,26)                1.0882         -DE/DX =    0.0                 !
 ! R28   R(24,25)                0.9637         -DE/DX =    0.0                 !
 ! R29   R(27,28)                2.2818         -DE/DX =    0.0                 !
 ! A1    A(2,1,11)             113.7597         -DE/DX =    0.0                 !
 ! A2    A(2,1,13)             123.1606         -DE/DX =    0.0                 !
 ! A3    A(11,1,13)            123.0404         -DE/DX =    0.0                 !
 ! A4    A(1,2,3)              113.482          -DE/DX =    0.0                 !
 ! A5    A(1,2,7)              108.1485         -DE/DX =    0.0                 !
 ! A6    A(1,2,8)              104.8686         -DE/DX =    0.0                 !
 ! A7    A(3,2,7)              113.1766         -DE/DX =    0.0                 !
 ! A8    A(3,2,8)              109.304          -DE/DX =    0.0                 !
 ! A9    A(7,2,8)              107.3692         -DE/DX =    0.0                 !
 ! A10   A(2,3,4)              109.3188         -DE/DX =    0.0                 !
 ! A11   A(2,3,5)              110.5444         -DE/DX =    0.0                 !
 ! A12   A(2,3,6)              111.0699         -DE/DX =    0.0                 !
 ! A13   A(4,3,5)              108.5137         -DE/DX =    0.0                 !
 ! A14   A(4,3,6)              108.7078         -DE/DX =    0.0                 !
 ! A15   A(5,3,6)              108.6277         -DE/DX =    0.0                 !
 ! A16   A(2,7,9)              109.4466         -DE/DX =    0.0                 !
 ! A17   A(2,7,10)             110.2819         -DE/DX =    0.0                 !
 ! A18   A(2,7,27)             113.9137         -DE/DX =    0.0                 !
 ! A19   A(9,7,10)             105.9017         -DE/DX =    0.0                 !
 ! A20   A(9,7,27)             111.0303         -DE/DX =    0.0                 !
 ! A21   A(10,7,27)            105.9191         -DE/DX =    0.0                 !
 ! A22   A(1,11,12)            110.255          -DE/DX =    0.0                 !
 ! A23   A(14,15,18)           108.8111         -DE/DX =    0.0                 !
 ! A24   A(14,15,19)           108.6893         -DE/DX =    0.0                 !
 ! A25   A(14,15,23)           110.9819         -DE/DX =    0.0                 !
 ! A26   A(14,15,26)           139.5882         -DE/DX =    0.0                 !
 ! A27   A(18,15,19)           108.56           -DE/DX =    0.0                 !
 ! A28   A(18,15,23)           109.2018         -DE/DX =    0.0                 !
 ! A29   A(18,15,26)            94.2818         -DE/DX =    0.0                 !
 ! A30   A(19,15,23)           110.544          -DE/DX =    0.0                 !
 ! A31   A(19,15,26)            93.8826         -DE/DX =    0.0                 !
 ! A32   A(20,16,27)           113.6489         -DE/DX =    0.0                 !
 ! A33   A(16,20,23)           122.3365         -DE/DX =    0.0                 !
 ! A34   A(16,20,25)           122.7302         -DE/DX =    0.0                 !
 ! A35   A(23,20,25)           114.9011         -DE/DX =    0.0                 !
 ! A36   A(17,22,21)           105.7378         -DE/DX =    0.0                 !
 ! A37   A(17,22,23)           110.2916         -DE/DX =    0.0                 !
 ! A38   A(17,22,27)           106.5621         -DE/DX =    0.0                 !
 ! A39   A(21,22,23)           110.2979         -DE/DX =    0.0                 !
 ! A40   A(21,22,27)           110.442          -DE/DX =    0.0                 !
 ! A41   A(23,22,27)           113.1843         -DE/DX =    0.0                 !
 ! A42   A(15,23,20)           113.4176         -DE/DX =    0.0                 !
 ! A43   A(15,23,22)           113.476          -DE/DX =    0.0                 !
 ! A44   A(20,23,22)           107.3914         -DE/DX =    0.0                 !
 ! A45   A(20,23,26)           104.8918         -DE/DX =    0.0                 !
 ! A46   A(22,23,26)           107.8653         -DE/DX =    0.0                 !
 ! A47   A(20,25,24)           110.848          -DE/DX =    0.0                 !
 ! A48   A(7,27,16)             90.6612         -DE/DX =    0.0                 !
 ! A49   A(7,27,28)             95.2999         -DE/DX =    0.0                 !
 ! A50   A(16,27,22)            80.0972         -DE/DX =    0.0                 !
 ! A51   A(16,27,28)           154.5267         -DE/DX =    0.0                 !
 ! A52   A(22,27,28)            95.1195         -DE/DX =    0.0                 !
 ! A53   L(7,27,22,16,-1)      170.7584         -DE/DX =    0.0                 !
 ! A54   L(7,27,22,16,-2)      175.1376         -DE/DX =    0.0                 !
 ! D1    D(11,1,2,3)           -41.8573         -DE/DX =    0.0                 !
 ! D2    D(11,1,2,7)          -168.2966         -DE/DX =    0.0                 !
 ! D3    D(11,1,2,8)            77.3687         -DE/DX =    0.0                 !
 ! D4    D(13,1,2,3)           140.3638         -DE/DX =    0.0                 !
 ! D5    D(13,1,2,7)            13.9245         -DE/DX =    0.0                 !
 ! D6    D(13,1,2,8)          -100.4102         -DE/DX =    0.0                 !
 ! D7    D(2,1,11,12)         -176.879          -DE/DX =    0.0                 !
 ! D8    D(13,1,11,12)           0.9029         -DE/DX =    0.0                 !
 ! D9    D(1,2,3,4)            178.9362         -DE/DX =    0.0                 !
 ! D10   D(1,2,3,5)             59.5489         -DE/DX =    0.0                 !
 ! D11   D(1,2,3,6)            -61.1107         -DE/DX =    0.0                 !
 ! D12   D(7,2,3,4)            -57.3248         -DE/DX =    0.0                 !
 ! D13   D(7,2,3,5)           -176.7121         -DE/DX =    0.0                 !
 ! D14   D(7,2,3,6)             62.6282         -DE/DX =    0.0                 !
 ! D15   D(8,2,3,4)             62.2815         -DE/DX =    0.0                 !
 ! D16   D(8,2,3,5)            -57.1057         -DE/DX =    0.0                 !
 ! D17   D(8,2,3,6)           -177.7654         -DE/DX =    0.0                 !
 ! D18   D(1,2,7,9)           -153.2441         -DE/DX =    0.0                 !
 ! D19   D(1,2,7,10)            90.6363         -DE/DX =    0.0                 !
 ! D20   D(1,2,7,27)           -28.2934         -DE/DX =    0.0                 !
 ! D21   D(3,2,7,9)             80.1388         -DE/DX =    0.0                 !
 ! D22   D(3,2,7,10)           -35.9809         -DE/DX =    0.0                 !
 ! D23   D(3,2,7,27)          -154.9106         -DE/DX =    0.0                 !
 ! D24   D(8,2,7,9)            -40.5713         -DE/DX =    0.0                 !
 ! D25   D(8,2,7,10)          -156.691          -DE/DX =    0.0                 !
 ! D26   D(8,2,7,27)            84.3793         -DE/DX =    0.0                 !
 ! D27   D(2,7,27,16)          -66.0252         -DE/DX =    0.0                 !
 ! D28   D(2,7,27,28)          138.7727         -DE/DX =    0.0                 !
 ! D29   D(9,7,27,16)           58.0767         -DE/DX =    0.0                 !
 ! D30   D(9,7,27,28)          -97.1255         -DE/DX =    0.0                 !
 ! D31   D(10,7,27,16)         172.5899         -DE/DX =    0.0                 !
 ! D32   D(10,7,27,28)          17.3878         -DE/DX =    0.0                 !
 ! D33   D(14,15,23,20)        -61.6312         -DE/DX =    0.0                 !
 ! D34   D(14,15,23,22)         61.2721         -DE/DX =    0.0                 !
 ! D35   D(18,15,23,20)        178.418          -DE/DX =    0.0                 !
 ! D36   D(18,15,23,22)        -58.6787         -DE/DX =    0.0                 !
 ! D37   D(19,15,23,20)         59.0474         -DE/DX =    0.0                 !
 ! D38   D(19,15,23,22)       -178.0493         -DE/DX =    0.0                 !
 ! D39   D(27,16,20,23)          1.1893         -DE/DX =    0.0                 !
 ! D40   D(27,16,20,25)       -176.6402         -DE/DX =    0.0                 !
 ! D41   D(20,16,27,7)         165.3273         -DE/DX =    0.0                 !
 ! D42   D(20,16,27,22)         -9.8103         -DE/DX =    0.0                 !
 ! D43   D(20,16,27,28)        -90.8449         -DE/DX =    0.0                 !
 ! D44   D(16,20,23,15)        138.1127         -DE/DX =    0.0                 !
 ! D45   D(16,20,23,22)         11.915          -DE/DX =    0.0                 !
 ! D46   D(16,20,23,26)       -102.6636         -DE/DX =    0.0                 !
 ! D47   D(25,20,23,15)        -43.9003         -DE/DX =    0.0                 !
 ! D48   D(25,20,23,22)       -170.0979         -DE/DX =    0.0                 !
 ! D49   D(25,20,23,26)         75.3235         -DE/DX =    0.0                 !
 ! D50   D(16,20,25,24)          0.8309         -DE/DX =    0.0                 !
 ! D51   D(23,20,25,24)       -177.1473         -DE/DX =    0.0                 !
 ! D52   D(17,22,23,15)        -25.9808         -DE/DX =    0.0                 !
 ! D53   D(17,22,23,20)        100.1822         -DE/DX =    0.0                 !
 ! D54   D(17,22,23,26)       -147.242          -DE/DX =    0.0                 !
 ! D55   D(21,22,23,15)         90.448          -DE/DX =    0.0                 !
 ! D56   D(21,22,23,20)       -143.389          -DE/DX =    0.0                 !
 ! D57   D(21,22,23,26)        -30.8132         -DE/DX =    0.0                 !
 ! D58   D(27,22,23,15)       -145.2536         -DE/DX =    0.0                 !
 ! D59   D(27,22,23,20)        -19.0906         -DE/DX =    0.0                 !
 ! D60   D(27,22,23,26)         93.4852         -DE/DX =    0.0                 !
 ! D61   D(17,22,27,16)       -105.1907         -DE/DX =    0.0                 !
 ! D62   D(17,22,27,28)         49.5613         -DE/DX =    0.0                 !
 ! D63   D(21,22,27,16)        140.4259         -DE/DX =    0.0                 !
 ! D64   D(21,22,27,28)        -64.8221         -DE/DX =    0.0                 !
 ! D65   D(23,22,27,16)         16.2061         -DE/DX =    0.0                 !
 ! D66   D(23,22,27,28)        170.9581         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom   14       0.583 Angstoms.
 Leave Link  103 at Tue Jul 27 02:16:05 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.100037   -1.369542    0.523001
      2          6           0        2.268901   -1.102885   -0.957138
      3          6           0        3.717044   -1.160729   -1.422513
      4          1           0        3.758054   -0.979440   -2.491127
      5          1           0        4.141859   -2.137003   -1.222692
      6          1           0        4.319564   -0.410309   -0.918394
      7          7           0        1.610261    0.175571   -1.270749
      8          1           0        1.701331   -1.889900   -1.449117
      9          1           0        1.317941    0.175015   -2.237917
     10          1           0        2.266878    0.939855   -1.180074
     11          8           0        2.844061   -2.348864    0.970637
     12          1           0        2.661775   -2.506765    1.902894
     13          8           0        1.316539   -0.760747    1.222155
     14          1           0       -4.223063    0.311977    0.466655
     15          6           0       -3.845797   -0.284210    1.292621
     16          8           0       -1.016840   -0.995029   -0.783441
     17          1           0       -2.111010    1.490803    0.836662
     18          1           0       -4.035817    0.243881    2.220440
     19          1           0       -4.382441   -1.225018    1.315198
     20          6           0       -1.981100   -1.292081   -0.095700
     21          1           0       -1.277273    0.944581    2.103036
     22          7           0       -1.552732    0.711610    1.159836
     23          6           0       -2.350071   -0.525876    1.151590
     24          1           0       -2.429437   -2.784247   -1.136514
     25          8           0       -2.742546   -2.313144   -0.356257
     26          1           0       -2.006976   -1.149574    1.974705
     27         29           0        0.067123    0.623062   -0.047566
     28         17           0        0.587774    2.836056    0.147622
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.513418   0.000000
     3  C    2.538374   1.522182   0.000000
     4  H    3.462105   2.141479   1.084658   0.000000
     5  H    2.793829   2.155896   1.083285   1.759598   0.000000
     6  H    2.814968   2.164804   1.086414   1.764283   1.762284
     7  N    2.417601   1.471941   2.499453   2.726974   3.429183
     8  H    2.078218   1.087921   2.143712   2.478877   2.463434
     9  H    3.258834   2.043954   2.864401   2.711279   3.788222
    10  H    2.874303   2.054871   2.564023   2.761550   3.603391
    11  O    1.308824   2.366345   2.810860   3.833342   2.557315
    12  H    1.874281   3.210142   3.739483   4.779327   3.478025
    13  O    1.213802   2.402784   3.593978   4.449414   3.981682
    14  H    6.543109   6.795191   8.293559   8.608975   8.878250
    15  C    6.092881   6.566672   8.083118   8.521657   8.576846
    16  O    3.400290   3.292096   4.779699   5.071098   5.301813
    17  H    5.100281   5.397088   6.789750   7.184858   7.516667
    18  H    6.567582   7.187507   8.680489   9.189113   9.186847
    19  H    6.532303   7.029849   8.549903   8.989775   8.940710
    20  C    4.128495   4.340551   5.852054   6.226853   6.282884
    21  H    4.388382   5.111960   6.465681   7.082564   7.065665
    22  N    4.251996   4.730629   6.159929   6.662854   6.798485
    23  C    4.572785   5.110243   6.621098   7.126310   7.097754
    24  H    5.027079   4.993350   6.363713   6.586148   6.603658
    25  O    5.011396   5.190413   6.647652   6.970956   6.940949
    26  H    4.361581   5.184691   6.656247   7.294393   7.000467
    27  Cu   2.903232   2.941776   4.288860   4.707651   5.059877
    28  Cl   4.484964   4.422888   5.313374   5.618868   6.264231
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.794232   0.000000
     8  H    3.053850   2.075158   0.000000
     9  H    3.330688   1.010379   2.243450   0.000000
    10  H    2.470818   1.011681   2.898231   1.613844   0.000000
    11  O    3.082781   3.594279   2.715085   4.358190   3.971696
    12  H    3.886264   4.286329   3.541038   5.113135   4.641101
    13  O    3.704445   2.679092   2.925533   3.584376   3.092878
    14  H    8.684269   6.088091   6.604308   6.167349   6.724975
    15  C    8.460354   6.045728   6.392651   6.272143   6.706515
    16  O    5.370038   2.917093   2.938089   2.989265   3.831957
    17  H    6.931574   4.474245   5.584610   4.789784   4.851460
    18  H    8.949449   6.638619   7.136773   6.967382   7.195265
    19  H    9.020951   6.675420   6.715339   6.861419   7.424722
    20  C    6.415037   4.053716   3.968554   4.198230   4.919626
    21  H    6.503026   4.506845   5.433613   5.115784   4.831133
    22  N    6.329423   4.024873   4.915629   4.480337   4.485164
    23  C    6.984427   4.695102   5.003808   5.043245   5.375988
    24  H    7.157666   5.009761   4.238021   4.900323   5.993848
    25  O    7.335542   5.096757   4.595815   5.120463   6.029512
    26  H    6.995830   5.037200   5.101194   5.527730   5.708255
    27  Cu   4.462001   2.019331   3.309072   2.561822   2.494365
    28  Cl   5.059795   3.183619   5.111188   3.647613   2.859675
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.962945   0.000000
    13  O    2.217814   2.306869   0.000000
    14  H    7.568244   7.576879   5.692865   0.000000
    15  C    7.008613   6.903671   5.184763   1.086273   0.000000
    16  O    4.451540   4.799370   3.085768   3.681151   3.580265
    17  H    6.270064   6.316397   4.119001   2.446897   2.523501
    18  H    7.457684   7.247388   5.536566   1.765066   1.084360
    19  H    7.321480   7.183957   5.718616   1.762890   1.083335
    20  C    5.053319   5.198666   3.590749   2.813476   2.533838
    21  H    5.395785   5.240987   3.226756   3.428646   2.960408
    22  N    5.360418   5.354637   3.225590   2.787629   2.503485
    23  C    5.507725   5.441230   3.674803   2.163153   1.521672
    24  H    5.695562   5.935945   4.867260   3.920950   3.762573
    25  O    5.742133   5.860711   4.623580   3.124160   2.837698
    26  H    5.096961   4.862547   3.429763   3.053095   2.143678
    27  Cu   4.192906   4.509138   2.255695   4.332077   4.234404
    28  Cl   5.714156   5.994013   3.823965   5.442142   5.541086
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.162483   0.000000
    18  H    4.435361   2.678533   0.000000
    19  H    3.972965   3.572685   1.759908   0.000000
    20  C    1.221075   2.937791   3.456233   2.785959   0.000000
    21  H    3.487358   1.611577   2.848567   3.869098   3.214416
    22  N    2.641235   1.011562   2.740322   3.432479   2.403049
    23  C    2.396238   2.055072   2.139324   2.155479   1.509617
    24  H    2.306815   4.719202   4.797828   3.500901   1.873729
    25  O    2.213137   4.036323   3.853608   2.582060   1.300100
    26  H    2.934557   2.877074   2.473520   2.466470   2.075465
    27  Cu   2.081995   2.505812   4.703376   5.007109   2.804515
    28  Cl   4.256628   3.093205   5.691532   6.523694   4.868247
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.009842   0.000000
    23  C    2.053872   1.472137   0.000000
    24  H    5.072113   4.273506   3.215892   0.000000
    25  O    4.336810   3.586548   2.371068   0.963731   0.000000
    26  H    2.221356   2.081911   1.088225   3.539818   2.707090
    27  Cu   2.556533   2.022273   2.932722   4.362153   4.075639
    28  Cl   3.298443   3.181135   4.576186   6.506949   6.152982
                   26         27         28
    26  H    0.000000
    27  Cu   3.396131   0.000000
    28  Cl   5.094724   2.281780   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.05D-15
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.944323   -1.055275    0.869434
      2          6           0        2.389606   -0.805776   -0.555314
      3          6           0        3.902353   -0.766817   -0.719984
      4          1           0        4.145536   -0.603788   -1.764382
      5          1           0        4.343168   -1.705430   -0.406623
      6          1           0        4.338790    0.035206   -0.131276
      7          7           0        1.722819    0.414887   -1.036964
      8          1           0        1.987345   -1.641504   -1.123923
      9          1           0        1.632136    0.374237   -2.042444
     10          1           0        2.294505    1.226660   -0.842805
     11          8           0        2.647314   -1.968827    1.489310
     12          1           0        2.291984   -2.121490    2.371182
     13          8           0        0.996682   -0.491822    1.377189
     14          1           0       -4.336562    0.158972   -0.504748
     15          6           0       -4.094086   -0.391960    0.399502
     16          8           0       -0.863341   -0.934609   -1.044838
     17          1           0       -2.427012    1.495722    0.239578
     18          1           0       -4.502441    0.138761    1.252390
     19          1           0       -4.559434   -1.368801    0.346143
     20          6           0       -1.924094   -1.287829   -0.553853
     21          1           0       -1.830632    1.036466    1.664568
     22          7           0       -1.893963    0.765760    0.693750
     23          6           0       -2.587787   -0.526533    0.568146
     24          1           0       -2.051581   -2.828644   -1.612388
     25          8           0       -2.546621   -2.366594   -0.926660
     26          1           0       -2.376268   -1.107446    1.463709
     27         29           0       -0.061810    0.772234   -0.162264
     28         17           0        0.258047    3.020689    0.058329
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6402773      0.3928015      0.2922633
 Leave Link  202 at Tue Jul 27 02:16:06 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.41854-102.75022 -39.82016 -34.88895 -34.87318
 Alpha  occ. eigenvalues --  -34.84937 -19.80045 -19.79016 -19.76018 -19.74370
 Alpha  occ. eigenvalues --  -14.87945 -14.87601 -10.79487 -10.78314 -10.68252
 Alpha  occ. eigenvalues --  -10.67756 -10.60783 -10.60472  -9.82817  -7.47889
 Alpha  occ. eigenvalues --   -7.47569  -7.47556  -4.80191  -3.26097  -3.23014
 Alpha  occ. eigenvalues --   -3.18178  -1.32114  -1.30778  -1.22388  -1.20948
 Alpha  occ. eigenvalues --   -1.08856  -1.08488  -0.91203  -0.90604  -0.86854
 Alpha  occ. eigenvalues --   -0.81037  -0.80311  -0.74269  -0.73354  -0.67045
 Alpha  occ. eigenvalues --   -0.65976  -0.65248  -0.63799  -0.63383  -0.60841
 Alpha  occ. eigenvalues --   -0.59323  -0.58852  -0.58371  -0.57006  -0.56238
 Alpha  occ. eigenvalues --   -0.54849  -0.54305  -0.53634  -0.53440  -0.52519
 Alpha  occ. eigenvalues --   -0.51651  -0.51059  -0.50254  -0.48304  -0.47785
 Alpha  occ. eigenvalues --   -0.45805  -0.45310  -0.44783  -0.43495  -0.42932
 Alpha  occ. eigenvalues --   -0.42567  -0.40981  -0.39572  -0.34654  -0.34522
 Alpha  occ. eigenvalues --   -0.34381
 Alpha virt. eigenvalues --   -0.00686   0.00176   0.01190   0.01792   0.01904
 Alpha virt. eigenvalues --    0.02847   0.03469   0.04126   0.04332   0.04778
 Alpha virt. eigenvalues --    0.05283   0.05786   0.06113   0.06679   0.06744
 Alpha virt. eigenvalues --    0.06932   0.07875   0.08825   0.09549   0.10002
 Alpha virt. eigenvalues --    0.10435   0.10552   0.11140   0.11382   0.12451
 Alpha virt. eigenvalues --    0.12637   0.13013   0.13234   0.13498   0.13758
 Alpha virt. eigenvalues --    0.14913   0.15208   0.15727   0.16119   0.16227
 Alpha virt. eigenvalues --    0.16652   0.16829   0.17153   0.17323   0.17663
 Alpha virt. eigenvalues --    0.17754   0.18477   0.18970   0.19170   0.19475
 Alpha virt. eigenvalues --    0.19756   0.20508   0.20982   0.21481   0.21692
 Alpha virt. eigenvalues --    0.22656   0.22942   0.23466   0.24206   0.24410
 Alpha virt. eigenvalues --    0.24652   0.25133   0.25795   0.26173   0.27227
 Alpha virt. eigenvalues --    0.27410   0.28094   0.28649   0.28779   0.29199
 Alpha virt. eigenvalues --    0.30476   0.30575   0.31233   0.32044   0.32834
 Alpha virt. eigenvalues --    0.33037   0.33321   0.33666   0.33747   0.33991
 Alpha virt. eigenvalues --    0.34861   0.35676   0.36489   0.37430   0.37590
 Alpha virt. eigenvalues --    0.38908   0.39458   0.39852   0.40307   0.41656
 Alpha virt. eigenvalues --    0.42386   0.43120   0.43513   0.43832   0.44204
 Alpha virt. eigenvalues --    0.44464   0.45294   0.46275   0.46709   0.47613
 Alpha virt. eigenvalues --    0.48337   0.48722   0.51587   0.51993   0.54934
 Alpha virt. eigenvalues --    0.55394   0.56886   0.57048   0.59524   0.61015
 Alpha virt. eigenvalues --    0.64151   0.65978   0.70313   0.73492   0.75239
 Alpha virt. eigenvalues --    0.76748   0.77398   0.78454   0.79204   0.79570
 Alpha virt. eigenvalues --    0.81249   0.82160   0.82748   0.84628   0.85293
 Alpha virt. eigenvalues --    0.86347   0.87266   0.87965   0.88353   0.90993
 Alpha virt. eigenvalues --    0.92719   0.92992   0.95514   0.96186   0.97462
 Alpha virt. eigenvalues --    1.00383   1.01388   1.03350   1.04349   1.05148
 Alpha virt. eigenvalues --    1.05846   1.06648   1.08336   1.09432   1.09931
 Alpha virt. eigenvalues --    1.10814   1.11715   1.12611   1.13246   1.14752
 Alpha virt. eigenvalues --    1.16878   1.17275   1.18212   1.19449   1.21155
 Alpha virt. eigenvalues --    1.22216   1.23279   1.23688   1.24301   1.24712
 Alpha virt. eigenvalues --    1.26681   1.27380   1.28892   1.30852   1.32074
 Alpha virt. eigenvalues --    1.33289   1.33491   1.37574   1.38797   1.40242
 Alpha virt. eigenvalues --    1.41310   1.42839   1.44777   1.45175   1.46616
 Alpha virt. eigenvalues --    1.47565   1.48109   1.48935   1.51138   1.53759
 Alpha virt. eigenvalues --    1.56528   1.59916   1.60226   1.64329   1.65806
 Alpha virt. eigenvalues --    1.67126   1.67941   1.69229   1.70155   1.71800
 Alpha virt. eigenvalues --    1.74839   1.77804   1.79639   1.80014   1.82123
 Alpha virt. eigenvalues --    1.82770   1.85837   1.88412   1.90543   1.92526
 Alpha virt. eigenvalues --    1.93476   1.95838   1.96982   1.99050   1.99213
 Alpha virt. eigenvalues --    2.00343   2.04795   2.05011   2.06599   2.07574
 Alpha virt. eigenvalues --    2.10600   2.11182   2.14121   2.14924   2.15244
 Alpha virt. eigenvalues --    2.15985   2.17182   2.18093   2.18773   2.20013
 Alpha virt. eigenvalues --    2.25089   2.25417   2.26285   2.26956   2.27893
 Alpha virt. eigenvalues --    2.29457   2.32433   2.34672   2.39177   2.39990
 Alpha virt. eigenvalues --    2.40123   2.41579   2.42319   2.43750   2.44823
 Alpha virt. eigenvalues --    2.45965   2.46445   2.47413   2.49114   2.51760
 Alpha virt. eigenvalues --    2.53477   2.53795   2.54356   2.55544   2.59474
 Alpha virt. eigenvalues --    2.60687   2.61459   2.62598   2.63094   2.63967
 Alpha virt. eigenvalues --    2.64637   2.66213   2.68164   2.71040   2.71964
 Alpha virt. eigenvalues --    2.72769   2.73979   2.76512   2.78704   2.80700
 Alpha virt. eigenvalues --    2.82230   2.82558   2.83926   2.85276   2.86333
 Alpha virt. eigenvalues --    2.87218   2.89190   2.90482   2.95675   2.97197
 Alpha virt. eigenvalues --    2.98240   2.99622   3.02133   3.02715   3.03332
 Alpha virt. eigenvalues --    3.04197   3.04873   3.06152   3.12673   3.13051
 Alpha virt. eigenvalues --    3.17178   3.18494   3.23702   3.26793   3.37617
 Alpha virt. eigenvalues --    3.38301   3.41047   3.41176   3.49593   3.50817
 Alpha virt. eigenvalues --    3.53799   3.54014   3.60896   3.61279   3.62625
 Alpha virt. eigenvalues --    3.63338   3.66599   3.67287   3.68914   3.72022
 Alpha virt. eigenvalues --    4.02620   4.11982   4.18099   4.46669   4.50231
 Alpha virt. eigenvalues --    4.52419   4.59682   4.60861   4.64167   4.69038
 Alpha virt. eigenvalues --    4.69935   4.73052   4.90506   4.91414   4.97453
 Alpha virt. eigenvalues --    5.00859  40.59762
  Beta  occ. eigenvalues -- -325.41812-102.74950 -39.79167 -34.84960 -34.84503
  Beta  occ. eigenvalues --  -34.84055 -19.80040 -19.79016 -19.75868 -19.74355
  Beta  occ. eigenvalues --  -14.87741 -14.87394 -10.79490 -10.78311 -10.68255
  Beta  occ. eigenvalues --  -10.67761 -10.60779 -10.60465  -9.82746  -7.47649
  Beta  occ. eigenvalues --   -7.47527  -7.47515  -4.73732  -3.15862  -3.15141
  Beta  occ. eigenvalues --   -3.14442  -1.32021  -1.30768  -1.22174  -1.20923
  Beta  occ. eigenvalues --   -1.08500  -1.08142  -0.91094  -0.90496  -0.86275
  Beta  occ. eigenvalues --   -0.80999  -0.80288  -0.74146  -0.73298  -0.66347
  Beta  occ. eigenvalues --   -0.65692  -0.65058  -0.63644  -0.60776  -0.59700
  Beta  occ. eigenvalues --   -0.58613  -0.57980  -0.56706  -0.56012  -0.53622
  Beta  occ. eigenvalues --   -0.53437  -0.52123  -0.52005  -0.50898  -0.50756
  Beta  occ. eigenvalues --   -0.50572  -0.49668  -0.48436  -0.47422  -0.45742
  Beta  occ. eigenvalues --   -0.45287  -0.44952  -0.43395  -0.43363  -0.42025
  Beta  occ. eigenvalues --   -0.41322  -0.39661  -0.37433  -0.34276  -0.34139
  Beta virt. eigenvalues --   -0.03894  -0.00613   0.00198   0.01203   0.01797
  Beta virt. eigenvalues --    0.01915   0.02859   0.03521   0.04136   0.04358
  Beta virt. eigenvalues --    0.04791   0.05326   0.05795   0.06153   0.06691
  Beta virt. eigenvalues --    0.06753   0.06939   0.07884   0.08961   0.09568
  Beta virt. eigenvalues --    0.10010   0.10455   0.10566   0.11153   0.11394
  Beta virt. eigenvalues --    0.12462   0.12662   0.13048   0.13248   0.13518
  Beta virt. eigenvalues --    0.13778   0.14977   0.15305   0.15805   0.16131
  Beta virt. eigenvalues --    0.16267   0.16748   0.16852   0.17254   0.17360
  Beta virt. eigenvalues --    0.17674   0.17763   0.18502   0.18991   0.19182
  Beta virt. eigenvalues --    0.19492   0.19779   0.20568   0.21011   0.21586
  Beta virt. eigenvalues --    0.21721   0.22695   0.22966   0.23490   0.24320
  Beta virt. eigenvalues --    0.24521   0.24788   0.25151   0.25860   0.26233
  Beta virt. eigenvalues --    0.27252   0.27460   0.28122   0.28684   0.28816
  Beta virt. eigenvalues --    0.29340   0.30578   0.30647   0.31277   0.32087
  Beta virt. eigenvalues --    0.32855   0.33077   0.33360   0.33737   0.33780
  Beta virt. eigenvalues --    0.34023   0.34913   0.35713   0.36526   0.37466
  Beta virt. eigenvalues --    0.37688   0.39125   0.39513   0.39952   0.40391
  Beta virt. eigenvalues --    0.41771   0.42430   0.43156   0.43531   0.43874
  Beta virt. eigenvalues --    0.44251   0.44493   0.45371   0.46403   0.46787
  Beta virt. eigenvalues --    0.47676   0.48380   0.48764   0.51683   0.52126
  Beta virt. eigenvalues --    0.55105   0.55521   0.56944   0.57200   0.59626
  Beta virt. eigenvalues --    0.61232   0.64645   0.66041   0.70764   0.73581
  Beta virt. eigenvalues --    0.75307   0.76847   0.77442   0.78498   0.79270
  Beta virt. eigenvalues --    0.79626   0.81313   0.82207   0.82782   0.84685
  Beta virt. eigenvalues --    0.85340   0.86406   0.87567   0.87993   0.88605
  Beta virt. eigenvalues --    0.91185   0.92799   0.93086   0.95613   0.96255
  Beta virt. eigenvalues --    0.97613   1.00737   1.01497   1.03469   1.04669
  Beta virt. eigenvalues --    1.05377   1.05925   1.06760   1.08452   1.09662
  Beta virt. eigenvalues --    1.10005   1.10862   1.11789   1.12674   1.13358
  Beta virt. eigenvalues --    1.15137   1.16988   1.17388   1.18338   1.19697
  Beta virt. eigenvalues --    1.21258   1.22296   1.23315   1.23796   1.24339
  Beta virt. eigenvalues --    1.24799   1.26772   1.27439   1.28983   1.30963
  Beta virt. eigenvalues --    1.32133   1.33362   1.33560   1.37658   1.38846
  Beta virt. eigenvalues --    1.40319   1.41428   1.42884   1.44830   1.45316
  Beta virt. eigenvalues --    1.46707   1.47732   1.48149   1.48993   1.51184
  Beta virt. eigenvalues --    1.53853   1.56706   1.60024   1.60507   1.64450
  Beta virt. eigenvalues --    1.65890   1.67200   1.68054   1.69297   1.70388
  Beta virt. eigenvalues --    1.71894   1.75141   1.77867   1.79899   1.80097
  Beta virt. eigenvalues --    1.82274   1.82853   1.85924   1.88582   1.90707
  Beta virt. eigenvalues --    1.92642   1.93533   1.95959   1.97076   1.99167
  Beta virt. eigenvalues --    1.99279   2.00431   2.04945   2.05228   2.06742
  Beta virt. eigenvalues --    2.07644   2.10738   2.11941   2.14199   2.14947
  Beta virt. eigenvalues --    2.15318   2.16079   2.17401   2.18203   2.19014
  Beta virt. eigenvalues --    2.20167   2.25193   2.25564   2.26392   2.27149
  Beta virt. eigenvalues --    2.27971   2.30085   2.32541   2.35081   2.39356
  Beta virt. eigenvalues --    2.40088   2.40376   2.41757   2.42603   2.44018
  Beta virt. eigenvalues --    2.45021   2.46412   2.46593   2.47928   2.49348
  Beta virt. eigenvalues --    2.52295   2.53743   2.54012   2.54784   2.55975
  Beta virt. eigenvalues --    2.59855   2.60845   2.61789   2.62825   2.63161
  Beta virt. eigenvalues --    2.64198   2.65009   2.67300   2.68703   2.71182
  Beta virt. eigenvalues --    2.72189   2.73102   2.74258   2.76762   2.79134
  Beta virt. eigenvalues --    2.81046   2.82664   2.82946   2.84202   2.85391
  Beta virt. eigenvalues --    2.86438   2.87476   2.89331   2.92535   2.96369
  Beta virt. eigenvalues --    2.97903   2.98453   2.99845   3.02552   3.03317
  Beta virt. eigenvalues --    3.03515   3.04532   3.05488   3.06791   3.12807
  Beta virt. eigenvalues --    3.13364   3.17213   3.18583   3.23852   3.26828
  Beta virt. eigenvalues --    3.37710   3.38372   3.41063   3.41184   3.49730
  Beta virt. eigenvalues --    3.50914   3.53856   3.54057   3.60909   3.61294
  Beta virt. eigenvalues --    3.62638   3.63346   3.66642   3.67317   3.68974
  Beta virt. eigenvalues --    3.72100   4.03263   4.13557   4.19793   4.46749
  Beta virt. eigenvalues --    4.50301   4.52480   4.59782   4.60971   4.64280
  Beta virt. eigenvalues --    4.69067   4.69988   4.73155   4.90531   4.91477
  Beta virt. eigenvalues --    4.97572   5.00939  40.61687
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    6.164925  -1.546531  -0.016326  -0.018232   0.040245  -0.012347
     2  C   -1.546531   8.382021  -0.260022  -0.049162  -0.149889  -0.032498
     3  C   -0.016326  -0.260022   5.586424   0.448645   0.466589   0.401554
     4  H   -0.018232  -0.049162   0.448645   0.523403  -0.023817  -0.031793
     5  H    0.040245  -0.149889   0.466589  -0.023817   0.510927  -0.030331
     6  H   -0.012347  -0.032498   0.401554  -0.031793  -0.030331   0.520234
     7  N    0.249067  -0.379883  -0.001740  -0.022345   0.021858  -0.005031
     8  H   -0.033982   0.386183  -0.041860  -0.010407  -0.009198   0.009467
     9  H    0.019520  -0.074558   0.005587  -0.001822  -0.000576   0.003354
    10  H    0.038328  -0.090318  -0.006124  -0.005521   0.001148   0.003430
    11  O    0.283239  -0.111804  -0.014775   0.001656   0.007731  -0.006567
    12  H    0.005587  -0.007535   0.002149  -0.000086  -0.000343   0.000228
    13  O    0.576313  -0.213004  -0.012129  -0.000561  -0.001129   0.000345
    14  H   -0.000899   0.000061   0.000002  -0.000008  -0.000003   0.000002
    15  C   -0.006123   0.013227   0.001847   0.000051  -0.000018   0.000103
    16  O   -0.042309   0.059389   0.002133   0.000563  -0.000224   0.000179
    17  H   -0.000775   0.001935  -0.000331   0.000052  -0.000036   0.000060
    18  H    0.001232  -0.001414   0.000038  -0.000007   0.000005  -0.000006
    19  H    0.000172   0.000801   0.000018   0.000006   0.000000   0.000004
    20  C   -0.117349   0.125173  -0.005640   0.001261  -0.000099   0.000583
    21  H   -0.001571   0.006368   0.000247   0.000096  -0.000025   0.000119
    22  N    0.003895   0.014836  -0.001406   0.000668  -0.000267   0.000653
    23  C    0.088150  -0.094177  -0.000439  -0.001407   0.000677  -0.000690
    24  H    0.000508  -0.001924  -0.000655   0.000075  -0.000048   0.000010
    25  O    0.007669  -0.011903  -0.001147   0.000013  -0.000042  -0.000007
    26  H   -0.002101  -0.003616  -0.000548  -0.000064   0.000090  -0.000087
    27  Cu  -0.248820   0.156746  -0.066040   0.010900  -0.012672   0.004656
    28  Cl  -0.005224   0.004295  -0.002728  -0.000559   0.000518  -0.001709
               7          8          9         10         11         12
     1  C    0.249067  -0.033982   0.019520   0.038328   0.283239   0.005587
     2  C   -0.379883   0.386183  -0.074558  -0.090318  -0.111804  -0.007535
     3  C   -0.001740  -0.041860   0.005587  -0.006124  -0.014775   0.002149
     4  H   -0.022345  -0.010407  -0.001822  -0.005521   0.001656  -0.000086
     5  H    0.021858  -0.009198  -0.000576   0.001148   0.007731  -0.000343
     6  H   -0.005031   0.009467   0.003354   0.003430  -0.006567   0.000228
     7  N    7.061541  -0.025601   0.349652   0.359840   0.006415   0.005304
     8  H   -0.025601   0.493535  -0.005618   0.006233  -0.006590   0.000113
     9  H    0.349652  -0.005618   0.329421  -0.017175   0.000422   0.000288
    10  H    0.359840   0.006233  -0.017175   0.326517   0.000446   0.000142
    11  O    0.006415  -0.006590   0.000422   0.000446   8.152680   0.237174
    12  H    0.005304   0.000113   0.000288   0.000142   0.237174   0.313246
    13  O    0.003553  -0.004095   0.004854   0.000476  -0.119837   0.004684
    14  H    0.000225  -0.000058   0.000167   0.000107  -0.000012  -0.000001
    15  C   -0.004437  -0.000912   0.000611  -0.001469  -0.000092   0.000033
    16  O   -0.029917   0.005326  -0.007688   0.001194  -0.001417  -0.000186
    17  H   -0.003220   0.000360  -0.000277  -0.000735   0.000260   0.000055
    18  H    0.000762  -0.000147   0.000134   0.000031   0.000015   0.000046
    19  H   -0.000225   0.000102  -0.000030  -0.000076   0.000005  -0.000008
    20  C   -0.019706  -0.003857   0.000784  -0.009422   0.012679   0.001176
    21  H   -0.001235   0.000653  -0.000636   0.000225  -0.000453  -0.000087
    22  N    0.017261   0.003532  -0.000322  -0.004329   0.001081   0.000101
    23  C    0.029580  -0.007826   0.003880   0.006204  -0.010181  -0.000640
    24  H   -0.000783  -0.000894  -0.000089   0.000031   0.000239   0.000031
    25  O   -0.001216   0.001006  -0.000321   0.000275   0.000086   0.000091
    26  H    0.004111  -0.001054   0.000581   0.000366   0.000445  -0.000284
    27  Cu  -0.135588   0.025700  -0.008435  -0.030800  -0.001775  -0.000465
    28  Cl  -0.018505  -0.000797  -0.003048   0.016675  -0.001502  -0.000654
              13         14         15         16         17         18
     1  C    0.576313  -0.000899  -0.006123  -0.042309  -0.000775   0.001232
     2  C   -0.213004   0.000061   0.013227   0.059389   0.001935  -0.001414
     3  C   -0.012129   0.000002   0.001847   0.002133  -0.000331   0.000038
     4  H   -0.000561  -0.000008   0.000051   0.000563   0.000052  -0.000007
     5  H   -0.001129  -0.000003  -0.000018  -0.000224  -0.000036   0.000005
     6  H    0.000345   0.000002   0.000103   0.000179   0.000060  -0.000006
     7  N    0.003553   0.000225  -0.004437  -0.029917  -0.003220   0.000762
     8  H   -0.004095  -0.000058  -0.000912   0.005326   0.000360  -0.000147
     9  H    0.004854   0.000167   0.000611  -0.007688  -0.000277   0.000134
    10  H    0.000476   0.000107  -0.001469   0.001194  -0.000735   0.000031
    11  O   -0.119837  -0.000012  -0.000092  -0.001417   0.000260   0.000015
    12  H    0.004684  -0.000001   0.000033  -0.000186   0.000055   0.000046
    13  O    8.076355  -0.000025   0.007446  -0.010837   0.001779   0.000101
    14  H   -0.000025   0.520105   0.393153   0.001507   0.003925  -0.033055
    15  C    0.007446   0.393153   5.481990  -0.018520   0.012588   0.440663
    16  O   -0.010837   0.001507  -0.018520   8.029712  -0.000871  -0.000819
    17  H    0.001779   0.003925   0.012588  -0.000871   0.318746  -0.005945
    18  H    0.000101  -0.033055   0.440663  -0.000819  -0.005945   0.518240
    19  H    0.000076  -0.031719   0.466870  -0.001524   0.001766  -0.023066
    20  C   -0.024452  -0.013894   0.159480   0.414729   0.037728  -0.022175
    21  H   -0.002658   0.003058   0.001327   0.007818  -0.016176  -0.002678
    22  N   -0.011646  -0.008142   0.038530  -0.014947   0.363748  -0.016660
    23  C    0.016202  -0.022860  -0.306258  -0.120240  -0.100702  -0.042535
    24  H   -0.000190   0.000017  -0.001703  -0.005171   0.000114  -0.000046
    25  O   -0.000641  -0.006085  -0.016137  -0.113060   0.001763   0.000924
    26  H    0.000185   0.009402  -0.047164  -0.003244   0.004682  -0.010553
    27  Cu   0.133563   0.006198  -0.116031   0.241892  -0.022858   0.012428
    28  Cl  -0.016578   0.000296  -0.010331  -0.000717  -0.003496   0.000305
              19         20         21         22         23         24
     1  C    0.000172  -0.117349  -0.001571   0.003895   0.088150   0.000508
     2  C    0.000801   0.125173   0.006368   0.014836  -0.094177  -0.001924
     3  C    0.000018  -0.005640   0.000247  -0.001406  -0.000439  -0.000655
     4  H    0.000006   0.001261   0.000096   0.000668  -0.001407   0.000075
     5  H    0.000000  -0.000099  -0.000025  -0.000267   0.000677  -0.000048
     6  H    0.000004   0.000583   0.000119   0.000653  -0.000690   0.000010
     7  N   -0.000225  -0.019706  -0.001235   0.017261   0.029580  -0.000783
     8  H    0.000102  -0.003857   0.000653   0.003532  -0.007826  -0.000894
     9  H   -0.000030   0.000784  -0.000636  -0.000322   0.003880  -0.000089
    10  H   -0.000076  -0.009422   0.000225  -0.004329   0.006204   0.000031
    11  O    0.000005   0.012679  -0.000453   0.001081  -0.010181   0.000239
    12  H   -0.000008   0.001176  -0.000087   0.000101  -0.000640   0.000031
    13  O    0.000076  -0.024452  -0.002658  -0.011646   0.016202  -0.000190
    14  H   -0.031719  -0.013894   0.003058  -0.008142  -0.022860   0.000017
    15  C    0.466870   0.159480   0.001327   0.038530  -0.306258  -0.001703
    16  O   -0.001524   0.414729   0.007818  -0.014947  -0.120240  -0.005171
    17  H    0.001766   0.037728  -0.016176   0.363748  -0.100702   0.000114
    18  H   -0.023066  -0.022175  -0.002678  -0.016660  -0.042535  -0.000046
    19  H    0.513598   0.061144  -0.000472   0.025844  -0.170297   0.000009
    20  C    0.061144   6.639390   0.026612   0.394040  -1.930843   0.013681
    21  H   -0.000472   0.026612   0.325802   0.351162  -0.074006   0.000243
    22  N    0.025844   0.394040   0.351162   7.088787  -0.488526   0.005044
    23  C   -0.170297  -1.930843  -0.074006  -0.488526   8.540630  -0.004575
    24  H    0.000009   0.013681   0.000243   0.005044  -0.004575   0.311049
    25  O    0.007097   0.322506   0.000087   0.011761  -0.124067   0.235348
    26  H   -0.010040  -0.043548  -0.004538  -0.036291   0.407359   0.000560
    27  Cu  -0.019643  -0.683847  -0.023770  -0.162263   0.508841  -0.002144
    28  Cl  -0.000509  -0.058290  -0.015330  -0.026807   0.066760  -0.000538
              25         26         27         28
     1  C    0.007669  -0.002101  -0.248820  -0.005224
     2  C   -0.011903  -0.003616   0.156746   0.004295
     3  C   -0.001147  -0.000548  -0.066040  -0.002728
     4  H    0.000013  -0.000064   0.010900  -0.000559
     5  H   -0.000042   0.000090  -0.012672   0.000518
     6  H   -0.000007  -0.000087   0.004656  -0.001709
     7  N   -0.001216   0.004111  -0.135588  -0.018505
     8  H    0.001006  -0.001054   0.025700  -0.000797
     9  H   -0.000321   0.000581  -0.008435  -0.003048
    10  H    0.000275   0.000366  -0.030800   0.016675
    11  O    0.000086   0.000445  -0.001775  -0.001502
    12  H    0.000091  -0.000284  -0.000465  -0.000654
    13  O   -0.000641   0.000185   0.133563  -0.016578
    14  H   -0.006085   0.009402   0.006198   0.000296
    15  C   -0.016137  -0.047164  -0.116031  -0.010331
    16  O   -0.113060  -0.003244   0.241892  -0.000717
    17  H    0.001763   0.004682  -0.022858  -0.003496
    18  H    0.000924  -0.010553   0.012428   0.000305
    19  H    0.007097  -0.010040  -0.019643  -0.000509
    20  C    0.322506  -0.043548  -0.683847  -0.058290
    21  H    0.000087  -0.004538  -0.023770  -0.015330
    22  N    0.011761  -0.036291  -0.162263  -0.026807
    23  C   -0.124067   0.407359   0.508841   0.066760
    24  H    0.235348   0.000560  -0.002144  -0.000538
    25  O    8.096820  -0.005636   0.010401  -0.000628
    26  H   -0.005636   0.485451   0.020418   0.000557
    27  Cu   0.010401   0.020418  29.243705   0.098386
    28  Cl  -0.000628   0.000557   0.098386  17.474432
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.042708   0.047526  -0.008524  -0.000119  -0.002812   0.001300
     2  C    0.047526  -0.058419   0.015657   0.000614   0.002257  -0.000983
     3  C   -0.008524   0.015657  -0.004428  -0.000298   0.000363  -0.000322
     4  H   -0.000119   0.000614  -0.000298  -0.000142   0.000030   0.000005
     5  H   -0.002812   0.002257   0.000363   0.000030   0.000318   0.000288
     6  H    0.001300  -0.000983  -0.000322   0.000005   0.000288  -0.000302
     7  N   -0.007371   0.005070  -0.006119  -0.000159  -0.000299   0.000332
     8  H    0.003806  -0.004645   0.001269   0.000047   0.000373  -0.000085
     9  H   -0.001194   0.001490  -0.000213   0.000068  -0.000081   0.000025
    10  H   -0.000395   0.000629   0.000166   0.000060   0.000012   0.000017
    11  O   -0.000426   0.001168  -0.000396  -0.000013  -0.000137   0.000012
    12  H   -0.000963   0.000985  -0.000204  -0.000007  -0.000081   0.000025
    13  O    0.006929  -0.006177   0.002056   0.000079   0.000152  -0.000111
    14  H    0.000201  -0.000180   0.000005   0.000000   0.000002  -0.000002
    15  C   -0.001452   0.001191  -0.000104   0.000001  -0.000010   0.000003
    16  O    0.000130  -0.000889   0.001363   0.000013   0.000017   0.000003
    17  H   -0.000087   0.000124   0.000026   0.000000  -0.000003   0.000003
    18  H   -0.000007   0.000004  -0.000002   0.000000   0.000000   0.000000
    19  H   -0.000189   0.000148  -0.000006   0.000000  -0.000001   0.000001
    20  C   -0.019524   0.018150  -0.001925  -0.000033  -0.000299   0.000166
    21  H   -0.000287   0.000192  -0.000075  -0.000001   0.000003  -0.000005
    22  N   -0.003772   0.004962  -0.001410  -0.000018  -0.000041   0.000030
    23  C    0.017514  -0.016452   0.001559   0.000007   0.000222  -0.000138
    24  H   -0.000358   0.000309  -0.000023  -0.000001  -0.000010   0.000003
    25  O   -0.000406   0.000366   0.000040   0.000001  -0.000004   0.000002
    26  H    0.001447  -0.001306   0.000148   0.000000   0.000014  -0.000007
    27  Cu   0.019664  -0.021838   0.002356  -0.000225   0.000424  -0.000239
    28  Cl  -0.002900   0.000881   0.001368   0.000092  -0.000034   0.000068
               7          8          9         10         11         12
     1  C   -0.007371   0.003806  -0.001194  -0.000395  -0.000426  -0.000963
     2  C    0.005070  -0.004645   0.001490   0.000629   0.001168   0.000985
     3  C   -0.006119   0.001269  -0.000213   0.000166  -0.000396  -0.000204
     4  H   -0.000159   0.000047   0.000068   0.000060  -0.000013  -0.000007
     5  H   -0.000299   0.000373  -0.000081   0.000012  -0.000137  -0.000081
     6  H    0.000332  -0.000085   0.000025   0.000017   0.000012   0.000025
     7  N    0.154211   0.001017  -0.004206  -0.003777  -0.000391  -0.000124
     8  H    0.001017  -0.000634   0.000303  -0.000120   0.000110   0.000075
     9  H   -0.004206   0.000303  -0.002430   0.000420  -0.000027  -0.000006
    10  H   -0.003777  -0.000120   0.000420  -0.002831   0.000095   0.000013
    11  O   -0.000391   0.000110  -0.000027   0.000095  -0.000500   0.000066
    12  H   -0.000124   0.000075  -0.000006   0.000013   0.000066  -0.000059
    13  O   -0.007605  -0.000463   0.000030   0.000109   0.000571   0.000123
    14  H    0.000094  -0.000021   0.000005  -0.000009   0.000001   0.000003
    15  C   -0.001658   0.000196  -0.000098   0.000051   0.000005  -0.000033
    16  O   -0.018842  -0.000609   0.001198  -0.000226   0.000331   0.000000
    17  H   -0.000294   0.000023  -0.000029   0.000063  -0.000008   0.000001
    18  H   -0.000015   0.000002   0.000001  -0.000001   0.000000  -0.000001
    19  H   -0.000046   0.000020  -0.000004   0.000004  -0.000002  -0.000006
    20  C   -0.006591   0.002647  -0.001432   0.000974  -0.000612  -0.000349
    21  H   -0.000142  -0.000001   0.000024  -0.000038   0.000031  -0.000005
    22  N    0.008979   0.000667  -0.000751   0.000263  -0.000271  -0.000104
    23  C    0.007243  -0.002229   0.001351  -0.000765   0.000458   0.000278
    24  H   -0.000095   0.000086  -0.000033   0.000016  -0.000011  -0.000004
    25  O   -0.000401   0.000020   0.000025  -0.000009   0.000006  -0.000006
    26  H    0.000407  -0.000127   0.000051  -0.000013   0.000028   0.000052
    27  Cu  -0.021031  -0.001514   0.001945   0.002881  -0.000149   0.000324
    28  Cl  -0.016568  -0.000142   0.000393  -0.000358   0.000140  -0.000009
              13         14         15         16         17         18
     1  C    0.006929   0.000201  -0.001452   0.000130  -0.000087  -0.000007
     2  C   -0.006177  -0.000180   0.001191  -0.000889   0.000124   0.000004
     3  C    0.002056   0.000005  -0.000104   0.001363   0.000026  -0.000002
     4  H    0.000079   0.000000   0.000001   0.000013   0.000000   0.000000
     5  H    0.000152   0.000002  -0.000010   0.000017  -0.000003   0.000000
     6  H   -0.000111  -0.000002   0.000003   0.000003   0.000003   0.000000
     7  N   -0.007605   0.000094  -0.001658  -0.018842  -0.000294  -0.000015
     8  H   -0.000463  -0.000021   0.000196  -0.000609   0.000023   0.000002
     9  H    0.000030   0.000005  -0.000098   0.001198  -0.000029   0.000001
    10  H    0.000109  -0.000009   0.000051  -0.000226   0.000063  -0.000001
    11  O    0.000571   0.000001   0.000005   0.000331  -0.000008   0.000000
    12  H    0.000123   0.000003  -0.000033   0.000000   0.000001  -0.000001
    13  O    0.006122  -0.000042   0.000864   0.004778   0.000016   0.000018
    14  H   -0.000042  -0.000433   0.000254  -0.000351   0.000145  -0.000003
    15  C    0.000864   0.000254  -0.002086   0.004591  -0.000033  -0.000297
    16  O    0.004778  -0.000351   0.004591   0.066224   0.001007   0.000050
    17  H    0.000016   0.000145  -0.000033   0.001007  -0.002968   0.000091
    18  H    0.000018  -0.000003  -0.000297   0.000050   0.000091   0.000018
    19  H    0.000032   0.000349   0.000678   0.000253  -0.000114   0.000021
    20  C    0.003134   0.003626  -0.019217   0.024737  -0.004060   0.000226
    21  H    0.000325  -0.000056   0.000165  -0.000601   0.000402   0.000062
    22  N   -0.004467   0.001141  -0.009718  -0.014867  -0.005131  -0.000367
    23  C   -0.002625  -0.003774   0.020357  -0.027027   0.004311   0.000591
    24  H    0.000040   0.000067  -0.000356   0.000492  -0.000035  -0.000002
    25  O    0.000168  -0.000001   0.000519   0.000983   0.000058   0.000004
    26  H   -0.000331  -0.000214   0.001075  -0.000725   0.000116  -0.000016
    27  Cu  -0.006254  -0.000643   0.004104  -0.025034   0.002207  -0.000331
    28  Cl   0.002370  -0.000088   0.002076   0.003873   0.000798   0.000054
              19         20         21         22         23         24
     1  C   -0.000189  -0.019524  -0.000287  -0.003772   0.017514  -0.000358
     2  C    0.000148   0.018150   0.000192   0.004962  -0.016452   0.000309
     3  C   -0.000006  -0.001925  -0.000075  -0.001410   0.001559  -0.000023
     4  H    0.000000  -0.000033  -0.000001  -0.000018   0.000007  -0.000001
     5  H   -0.000001  -0.000299   0.000003  -0.000041   0.000222  -0.000010
     6  H    0.000001   0.000166  -0.000005   0.000030  -0.000138   0.000003
     7  N   -0.000046  -0.006591  -0.000142   0.008979   0.007243  -0.000095
     8  H    0.000020   0.002647  -0.000001   0.000667  -0.002229   0.000086
     9  H   -0.000004  -0.001432   0.000024  -0.000751   0.001351  -0.000033
    10  H    0.000004   0.000974  -0.000038   0.000263  -0.000765   0.000016
    11  O   -0.000002  -0.000612   0.000031  -0.000271   0.000458  -0.000011
    12  H   -0.000006  -0.000349  -0.000005  -0.000104   0.000278  -0.000004
    13  O    0.000032   0.003134   0.000325  -0.004467  -0.002625   0.000040
    14  H    0.000349   0.003626  -0.000056   0.001141  -0.003774   0.000067
    15  C    0.000678  -0.019217   0.000165  -0.009718   0.020357  -0.000356
    16  O    0.000253   0.024737  -0.000601  -0.014867  -0.027027   0.000492
    17  H   -0.000114  -0.004060   0.000402  -0.005131   0.004311  -0.000035
    18  H    0.000021   0.000226   0.000062  -0.000367   0.000591  -0.000002
    19  H    0.000461  -0.004938  -0.000003  -0.000715   0.003847  -0.000111
    20  C   -0.004938  -0.155135   0.001624  -0.050254   0.163110  -0.003056
    21  H   -0.000003   0.001624  -0.002931  -0.001468  -0.001854   0.000024
    22  N   -0.000715  -0.050254  -0.001468   0.122009   0.053763  -0.000528
    23  C    0.003847   0.163110  -0.001854   0.053763  -0.171349   0.002924
    24  H   -0.000111  -0.003056   0.000024  -0.000528   0.002924  -0.000274
    25  O   -0.000076  -0.000055  -0.000045  -0.000505  -0.001177   0.000295
    26  H    0.000393   0.008060   0.000111   0.002592  -0.008680   0.000146
    27  Cu   0.000773   0.036235   0.001885  -0.015271  -0.038706   0.000465
    28  Cl   0.000034   0.003849  -0.000427  -0.009605  -0.005769   0.000011
              25         26         27         28
     1  C   -0.000406   0.001447   0.019664  -0.002900
     2  C    0.000366  -0.001306  -0.021838   0.000881
     3  C    0.000040   0.000148   0.002356   0.001368
     4  H    0.000001   0.000000  -0.000225   0.000092
     5  H   -0.000004   0.000014   0.000424  -0.000034
     6  H    0.000002  -0.000007  -0.000239   0.000068
     7  N   -0.000401   0.000407  -0.021031  -0.016568
     8  H    0.000020  -0.000127  -0.001514  -0.000142
     9  H    0.000025   0.000051   0.001945   0.000393
    10  H   -0.000009  -0.000013   0.002881  -0.000358
    11  O    0.000006   0.000028  -0.000149   0.000140
    12  H   -0.000006   0.000052   0.000324  -0.000009
    13  O    0.000168  -0.000331  -0.006254   0.002370
    14  H   -0.000001  -0.000214  -0.000643  -0.000088
    15  C    0.000519   0.001075   0.004104   0.002076
    16  O    0.000983  -0.000725  -0.025034   0.003873
    17  H    0.000058   0.000116   0.002207   0.000798
    18  H    0.000004  -0.000016  -0.000331   0.000054
    19  H   -0.000076   0.000393   0.000773   0.000034
    20  C   -0.000055   0.008060   0.036235   0.003849
    21  H   -0.000045   0.000111   0.001885  -0.000427
    22  N   -0.000505   0.002592  -0.015271  -0.009605
    23  C   -0.001177  -0.008680  -0.038706  -0.005769
    24  H    0.000295   0.000146   0.000465   0.000011
    25  O    0.002116  -0.000025  -0.001026   0.000059
    26  H   -0.000025  -0.000956  -0.002035  -0.000191
    27  Cu  -0.001026  -0.002035   0.805472   0.011296
    28  Cl   0.000059  -0.000191   0.011296   0.089832
 Mulliken charges and spin densities:
               1          2
     1  C    0.573736   0.005020
     2  C   -0.122798  -0.009165
     3  C   -0.483325   0.002326
     4  H    0.178401   0.000000
     5  H    0.178928   0.000663
     6  H    0.176083   0.000090
     7  N   -0.459736   0.081617
     8  H    0.220687   0.000071
     9  H    0.401339  -0.003175
    10  H    0.404299  -0.002768
    11  O   -0.429566   0.000082
    12  H    0.439839  -0.000017
    13  O   -0.408150  -0.000157
    14  H    0.178534   0.000076
    15  C   -0.488729   0.001068
    16  O   -0.392752   0.020871
    17  H    0.405861  -0.003371
    18  H    0.184184   0.000102
    19  H    0.180096   0.000805
    20  C    0.722157  -0.000942
    21  H    0.419819  -0.003091
    22  N   -0.549335   0.075145
    23  C   -0.168015  -0.003009
    24  H    0.451801  -0.000017
    25  O   -0.414955   0.000924
    26  H    0.234560   0.000013
    27  Cu   0.061313   0.755736
    28  Cl  -0.494277   0.081103
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.573736   0.005020
     2  C    0.097889  -0.009093
     3  C    0.050086   0.003079
     7  N    0.345903   0.075674
    11  O    0.010273   0.000065
    13  O   -0.408150  -0.000157
    15  C    0.054086   0.002051
    16  O   -0.392752   0.020871
    20  C    0.722157  -0.000942
    22  N    0.276344   0.068683
    23  C    0.066545  -0.002996
    25  O    0.036846   0.000907
    27  Cu   0.061313   0.755736
    28  Cl  -0.494277   0.081103
 APT charges:
               1
     1  C    1.550661
     2  C    0.298274
     3  C    0.034552
     4  H    0.008634
     5  H    0.022352
     6  H    0.001992
     7  N   -0.689059
     8  H    0.029610
     9  H    0.249342
    10  H    0.255763
    11  O   -0.960060
    12  H    0.421675
    13  O   -1.180175
    14  H    0.004314
    15  C    0.035186
    16  O   -1.214614
    17  H    0.252188
    18  H    0.013254
    19  H    0.026868
    20  C    1.587086
    21  H    0.257396
    22  N   -0.684697
    23  C    0.288004
    24  H    0.435445
    25  O   -0.965248
    26  H    0.034094
    27  Cu   1.806209
    28  Cl  -0.919045
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    1.550661
     2  C    0.327884
     3  C    0.067530
     7  N   -0.183954
    11  O   -0.538385
    13  O   -1.180175
    15  C    0.079622
    16  O   -1.214614
    20  C    1.587086
    22  N   -0.175113
    23  C    0.322098
    25  O   -0.529803
    27  Cu   1.806209
    28  Cl  -0.919045
 Electronic spatial extent (au):  <R**2>=           3911.2116
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -2.2042    Y=             -9.8894    Z=             -1.2783  Tot=             10.2123
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -54.1813   YY=           -104.3289   ZZ=            -78.2861
   XY=             -3.8124   XZ=             -5.8199   YZ=             -0.3121
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             24.7508   YY=            -25.3968   ZZ=              0.6460
   XY=             -3.8124   XZ=             -5.8199   YZ=             -0.3121
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -19.2388  YYY=           -109.4232  ZZZ=              2.9589  XYY=            -16.6213
  XXY=             -1.1653  XXZ=             -0.5863  XZZ=              7.0662  YZZ=            -25.1084
  YYZ=             -8.8955  XYZ=            -20.2509
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -2599.6355 YYYY=          -1648.6310 ZZZZ=           -383.9716 XXXY=            -19.7321
 XXXZ=            -49.7469 YYYX=              0.8308 YYYZ=             26.0263 ZZZX=             38.8943
 ZZZY=            -31.2852 XXYY=           -696.0238 XXZZ=           -479.2149 YYZZ=           -254.0693
 XXYZ=             -0.5028 YYXZ=             47.5037 ZZXY=            -18.1886
 N-N= 1.572190358801D+03 E-N=-9.651242294740D+03  KE= 2.739201837275D+03
  Exact polarizability: 166.181   0.027 162.961  -9.389   2.272 136.712
 Approx polarizability: 139.054  -0.008 141.581  -6.546   1.785 126.479
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00028       0.32013       0.11423       0.10678
     2  C(13)             -0.00167      -1.88245      -0.67170      -0.62792
     3  C(13)              0.00204       2.29644       0.81943       0.76601
     4  H(1)               0.00005       0.23414       0.08355       0.07810
     5  H(1)               0.00042       1.88529       0.67272       0.62887
     6  H(1)              -0.00004      -0.19597      -0.06993      -0.06537
     7  N(14)              0.07009      22.64665       8.08089       7.55411
     8  H(1)               0.00003       0.15240       0.05438       0.05084
     9  H(1)              -0.00123      -5.50253      -1.96344      -1.83545
    10  H(1)              -0.00154      -6.89969      -2.46198      -2.30149
    11  O(17)             -0.00035       0.21149       0.07546       0.07055
    12  H(1)               0.00001       0.06224       0.02221       0.02076
    13  O(17)              0.00453      -2.74628      -0.97994      -0.91606
    14  H(1)              -0.00004      -0.16183      -0.05775      -0.05398
    15  C(13)              0.00113       1.26972       0.45307       0.42353
    16  O(17)              0.05218     -31.62862     -11.28588     -10.55017
    17  H(1)              -0.00151      -6.76445      -2.41372      -2.25638
    18  H(1)               0.00013       0.58478       0.20867       0.19506
    19  H(1)               0.00044       1.96220       0.70016       0.65452
    20  C(13)             -0.00220      -2.47205      -0.88209      -0.82459
    21  H(1)              -0.00139      -6.20537      -2.21423      -2.06989
    22  N(14)              0.06880      22.23018       7.93228       7.41519
    23  C(13)             -0.00195      -2.19654      -0.78378      -0.73269
    24  H(1)               0.00001       0.05843       0.02085       0.01949
    25  O(17)             -0.00033       0.19707       0.07032       0.06574
    26  H(1)               0.00000      -0.00889      -0.00317      -0.00297
    27  Cu(63)             0.02424      28.75608      10.26088       9.59200
    28  Cl(35)             0.05029      22.04999       7.86798       7.35508
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.000637     -0.000597     -0.000040
     2   Atom        0.005023      0.000600     -0.005623
     3   Atom        0.005880     -0.002665     -0.003216
     4   Atom        0.002265     -0.001327     -0.000938
     5   Atom        0.001367     -0.000044     -0.001323
     6   Atom        0.003319     -0.001567     -0.001752
     7   Atom        0.108143     -0.071820     -0.036323
     8   Atom        0.000237      0.003430     -0.003668
     9   Atom        0.000198     -0.013138      0.012940
    10   Atom        0.015400     -0.003887     -0.011513
    11   Atom       -0.000234      0.001058     -0.000824
    12   Atom       -0.000320      0.000300      0.000020
    13   Atom       -0.003056     -0.002122      0.005178
    14   Atom        0.003459     -0.001803     -0.001656
    15   Atom        0.005001     -0.002391     -0.002610
    16   Atom       -0.043453      0.072687     -0.029233
    17   Atom        0.014547     -0.004212     -0.010335
    18   Atom        0.002825     -0.001555     -0.001270
    19   Atom        0.001609     -0.000272     -0.001337
    20   Atom        0.002480      0.000699     -0.003179
    21   Atom        0.000949     -0.012141      0.011192
    22   Atom        0.116803     -0.077056     -0.039747
    23   Atom        0.004439      0.001387     -0.005826
    24   Atom       -0.000843      0.002210     -0.001367
    25   Atom        0.002864      0.003148     -0.006013
    26   Atom        0.000601      0.000776     -0.001377
    27   Atom        1.946629      0.170874     -2.117504
    28   Atom       -0.224954      0.453822     -0.228868
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.007178      0.003268     -0.003738
     2   Atom       -0.008987     -0.000047     -0.001155
     3   Atom       -0.002898      0.000226     -0.000018
     4   Atom       -0.001321     -0.001674      0.000391
     5   Atom       -0.001556     -0.000023     -0.000098
     6   Atom       -0.000693      0.000485      0.000093
     7   Atom       -0.031853     -0.088799      0.016440
     8   Atom       -0.005050     -0.001939      0.002222
     9   Atom       -0.002627     -0.010588      0.002905
    10   Atom        0.010068     -0.006506      0.001324
    11   Atom       -0.003102      0.000781     -0.000820
    12   Atom       -0.001460      0.001288     -0.001705
    13   Atom       -0.015067      0.018294     -0.019204
    14   Atom        0.000741      0.000834      0.000054
    15   Atom        0.002587      0.000496      0.000434
    16   Atom        0.068926      0.045042      0.078855
    17   Atom       -0.011826     -0.001764     -0.003347
    18   Atom        0.000562     -0.001504     -0.000025
    19   Atom        0.001460     -0.000277     -0.000144
    20   Atom        0.010053     -0.005119      0.005294
    21   Atom       -0.001053     -0.011648      0.005696
    22   Atom       -0.002197     -0.084555      0.000574
    23   Atom        0.008155     -0.002495      0.001201
    24   Atom        0.002114      0.000645      0.001969
    25   Atom        0.011318     -0.005154     -0.000724
    26   Atom        0.004013     -0.003446     -0.003312
    27   Atom        0.311375     -2.638502      1.275213
    28   Atom        0.069231      0.004467      0.037593
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0072    -0.971    -0.347    -0.324  0.6478  0.7555  0.0982
     1 C(13)  Bbb    -0.0025    -0.334    -0.119    -0.111 -0.4015  0.2290  0.8867
              Bcc     0.0097     1.305     0.466     0.435  0.6474 -0.6139  0.4517
 
              Baa    -0.0071    -0.948    -0.338    -0.316  0.4990  0.6683  0.5517
     2 C(13)  Bbb    -0.0050    -0.675    -0.241    -0.225 -0.3664 -0.4141  0.8332
              Bcc     0.0121     1.623     0.579     0.541  0.7853 -0.6179  0.0382
 
              Baa    -0.0036    -0.478    -0.171    -0.159  0.2936  0.9454 -0.1416
     3 C(13)  Bbb    -0.0032    -0.431    -0.154    -0.144  0.0205  0.1418  0.9897
              Bcc     0.0068     0.909     0.324     0.303  0.9557 -0.2934  0.0222
 
              Baa    -0.0018    -0.985    -0.352    -0.329  0.4406  0.7541  0.4870
     4 H(1)   Bbb    -0.0015    -0.818    -0.292    -0.273  0.1422 -0.5943  0.7916
              Bcc     0.0034     1.803     0.643     0.601  0.8864 -0.2795 -0.3691
 
              Baa    -0.0014    -0.722    -0.258    -0.241  0.1538  0.2547  0.9547
     5 H(1)   Bbb    -0.0010    -0.543    -0.194    -0.181  0.5197  0.8009 -0.2973
              Bcc     0.0024     1.265     0.451     0.422  0.8404 -0.5419  0.0092
 
              Baa    -0.0019    -1.014    -0.362    -0.338 -0.1487 -0.5405  0.8281
     6 H(1)   Bbb    -0.0016    -0.831    -0.297    -0.277  0.0629  0.8305  0.5534
              Bcc     0.0035     1.845     0.658     0.615  0.9869 -0.1344  0.0895
 
              Baa    -0.0793    -3.058    -1.091    -1.020  0.2894 -0.5263  0.7996
     7 N(14)  Bbb    -0.0767    -2.959    -1.056    -0.987  0.3479  0.8360  0.4244
              Bcc     0.1560     6.017     2.147     2.007  0.8918 -0.1553 -0.4250
 
              Baa    -0.0045    -2.387    -0.852    -0.796  0.3297 -0.0543  0.9425
     8 H(1)   Bbb    -0.0034    -1.816    -0.648    -0.606  0.7471  0.6253 -0.2253
              Bcc     0.0079     4.203     1.500     1.402 -0.5771  0.7785  0.2468
 
              Baa    -0.0137    -7.299    -2.604    -2.435  0.1503  0.9875 -0.0480
     9 H(1)   Bbb    -0.0057    -3.039    -1.085    -1.014  0.8574 -0.1060  0.5036
              Bcc     0.0194    10.338     3.689     3.448 -0.4922  0.1168  0.8626
 
              Baa    -0.0146    -7.791    -2.780    -2.599  0.3222 -0.4084  0.8540
    10 H(1)   Bbb    -0.0060    -3.223    -1.150    -1.075 -0.2434  0.8361  0.4917
              Bcc     0.0206    11.013     3.930     3.674  0.9148  0.3663 -0.1700
 
              Baa    -0.0028     0.200     0.071     0.067  0.7805  0.6231 -0.0508
    11 O(17)  Bbb    -0.0011     0.079     0.028     0.026 -0.1080  0.2144  0.9708
              Bcc     0.0039    -0.279    -0.099    -0.093 -0.6157  0.7522 -0.2346
 
              Baa    -0.0016    -0.834    -0.298    -0.278  0.2833  0.7588  0.5865
    12 H(1)   Bbb    -0.0014    -0.771    -0.275    -0.257  0.8154  0.1314 -0.5638
              Bcc     0.0030     1.605     0.573     0.536 -0.5049  0.6380 -0.5814
 
              Baa    -0.0180     1.304     0.465     0.435 -0.0978  0.7274  0.6792
    13 O(17)  Bbb    -0.0176     1.272     0.454     0.424  0.8469  0.4192 -0.3270
              Bcc     0.0356    -2.576    -0.919    -0.859  0.5226 -0.5432  0.6571
 
              Baa    -0.0019    -1.030    -0.367    -0.343 -0.1832  0.9073  0.3785
    14 H(1)   Bbb    -0.0018    -0.940    -0.335    -0.313 -0.0892 -0.3987  0.9127
              Bcc     0.0037     1.969     0.703     0.657  0.9790  0.1335  0.1540
 
              Baa    -0.0033    -0.444    -0.159    -0.148 -0.2557  0.8928 -0.3708
    15 C(13)  Bbb    -0.0025    -0.342    -0.122    -0.114 -0.1754  0.3344  0.9260
              Bcc     0.0059     0.786     0.281     0.262  0.9507  0.3018  0.0711
 
              Baa    -0.0820     5.932     2.117     1.979  0.7845 -0.0340 -0.6191
    16 O(17)  Bbb    -0.0684     4.951     1.766     1.651  0.4819 -0.5949  0.6433
              Bcc     0.1504   -10.883    -3.883    -3.630  0.3902  0.8031  0.4504
 
              Baa    -0.0139    -7.426    -2.650    -2.477  0.3018  0.6180  0.7259
    17 H(1)   Bbb    -0.0063    -3.385    -1.208    -1.129 -0.3128 -0.6551  0.6878
              Bcc     0.0203    10.811     3.858     3.606  0.9006 -0.4346 -0.0044
 
              Baa    -0.0019    -0.990    -0.353    -0.330  0.3168 -0.5247  0.7902
    18 H(1)   Bbb    -0.0015    -0.811    -0.290    -0.271  0.0745  0.8443  0.5307
              Bcc     0.0034     1.802     0.643     0.601  0.9456  0.1093 -0.3065
 
              Baa    -0.0014    -0.727    -0.260    -0.243  0.0823  0.0213  0.9964
    19 H(1)   Bbb    -0.0011    -0.570    -0.203    -0.190 -0.4770  0.8786  0.0206
              Bcc     0.0024     1.297     0.463     0.433  0.8750  0.4770 -0.0824
 
              Baa    -0.0137    -1.834    -0.655    -0.612 -0.5560  0.6007 -0.5744
    20 C(13)  Bbb     0.0020     0.266     0.095     0.089 -0.3753  0.4352  0.8184
              Bcc     0.0117     1.568     0.560     0.523  0.7416  0.6706 -0.0165
 
              Baa    -0.0137    -7.322    -2.613    -2.442 -0.1643  0.9421 -0.2922
    21 H(1)   Bbb    -0.0060    -3.187    -1.137    -1.063  0.8338  0.2910  0.4692
              Bcc     0.0197    10.510     3.750     3.506 -0.5271  0.1665  0.8333
 
              Baa    -0.0773    -2.981    -1.064    -0.994  0.2127  0.8588  0.4660
    22 N(14)  Bbb    -0.0765    -2.950    -1.053    -0.984  0.3393 -0.5122  0.7890
              Bcc     0.1538     5.931     2.116     1.978  0.9163 -0.0097 -0.4004
 
              Baa    -0.0082    -1.096    -0.391    -0.366  0.4618 -0.4872  0.7412
    23 C(13)  Bbb    -0.0031    -0.419    -0.149    -0.140 -0.4329  0.6055  0.6678
              Bcc     0.0113     1.515     0.541     0.505  0.7742  0.6293 -0.0687
 
              Baa    -0.0024    -1.255    -0.448    -0.419  0.3874 -0.5107  0.7675
    24 H(1)   Bbb    -0.0017    -0.914    -0.326    -0.305  0.8263 -0.1769 -0.5348
              Bcc     0.0041     2.169     0.774     0.723  0.4089  0.8413  0.3535
 
              Baa    -0.0108     0.779     0.278     0.260  0.6299 -0.4807  0.6101
    25 O(17)  Bbb    -0.0044     0.317     0.113     0.106 -0.3203  0.5549  0.7678
              Bcc     0.0152    -1.096    -0.391    -0.366  0.7076  0.6790 -0.1956
 
              Baa    -0.0040    -2.147    -0.766    -0.716  0.4599  0.2108  0.8626
    26 H(1)   Bbb    -0.0033    -1.762    -0.629    -0.588 -0.6379  0.7542  0.1558
              Bcc     0.0073     3.909     1.395     1.304  0.6178  0.6219 -0.4813
 
              Baa    -3.8277  -541.937  -193.377  -180.771  0.4093 -0.3060  0.8596
    27 Cu(63) Bbb     0.5547    78.536    28.024    26.197  0.2245  0.9469  0.2302
              Bcc     3.2730   463.402   165.353   154.574  0.8844 -0.0988 -0.4562
 
              Baa    -0.2323   -12.157    -4.338    -4.055  0.8927 -0.0656 -0.4459
    28 Cl(35) Bbb    -0.2306   -12.069    -4.307    -4.026  0.4394 -0.0935  0.8934
              Bcc     0.4629    24.226     8.645     8.081  0.1003  0.9935  0.0546
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Tue Jul 27 02:16:07 2021, MaxMem=  4294967296 cpu:        18.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        =-8.67205124D-01-3.89077184D+00-5.02931876D-01
 Polarizability= 1.66181395D+02 2.72234684D-02 1.62960905D+02
                -9.38946252D+00 2.27209206D+00 1.36712053D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---   -9.3735   -0.0078   -0.0062   -0.0059    8.7351   13.4409
 Low frequencies ---   30.8312   44.4474   49.5575
 Diagonal vibrational polarizability:
      264.8309221     124.9941657     251.2332071
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     29.6521                43.9012                48.6653
 Red. masses --      5.3353                 5.9123                 5.0160
 Frc consts  --      0.0028                 0.0067                 0.0070
 IR Inten    --      0.8519                19.3734                 1.9791
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.13   0.07   0.03     0.01  -0.06   0.00    -0.01   0.06   0.05
     2   6     0.05   0.01   0.00     0.10   0.04   0.04     0.00  -0.02   0.04
     3   6     0.04   0.08  -0.08     0.11   0.15   0.16     0.00   0.00   0.05
     4   1    -0.02   0.03  -0.10     0.17   0.21   0.18     0.01  -0.07   0.04
     5   1     0.10   0.12  -0.04     0.15   0.17   0.15     0.02   0.02   0.11
     6   1     0.02   0.14  -0.14     0.01   0.16   0.22    -0.01   0.04   0.00
     7   7    -0.04  -0.06  -0.05     0.05   0.02   0.05    -0.01  -0.06  -0.05
     8   1     0.06  -0.05   0.07     0.20   0.04  -0.03     0.02  -0.06   0.09
     9   1    -0.09  -0.13  -0.04     0.06   0.03   0.05     0.00  -0.12  -0.04
    10   1    -0.07  -0.02  -0.12     0.02   0.04   0.07    -0.02  -0.04  -0.09
    11   8     0.22   0.17   0.07     0.00  -0.08  -0.01     0.04   0.16   0.14
    12   1     0.27   0.21   0.10    -0.05  -0.14  -0.04     0.03   0.20   0.14
    13   8     0.10   0.03   0.03    -0.04  -0.13  -0.04    -0.07   0.03  -0.02
    14   1     0.05   0.25  -0.15    -0.01   0.13   0.22    -0.17  -0.17   0.31
    15   6    -0.08   0.19  -0.16     0.03   0.04   0.16     0.02  -0.16   0.26
    16   8    -0.05  -0.05   0.04    -0.07   0.04  -0.07    -0.08   0.06  -0.13
    17   1     0.06   0.05   0.14     0.09   0.00   0.22    -0.06  -0.05  -0.10
    18   1    -0.10   0.19  -0.17     0.10  -0.02   0.23     0.11  -0.21   0.33
    19   1    -0.17   0.23  -0.24    -0.01   0.06   0.10     0.09  -0.20   0.33
    20   6    -0.10   0.01  -0.03    -0.06   0.05  -0.05    -0.04   0.03  -0.08
    21   1     0.05  -0.14   0.09     0.14  -0.15   0.15    -0.02   0.06  -0.08
    22   7     0.01  -0.04   0.06     0.09  -0.06   0.13    -0.01   0.00  -0.06
    23   6    -0.11   0.03  -0.05     0.03  -0.02   0.05     0.05  -0.04   0.02
    24   1    -0.15   0.04  -0.07    -0.19   0.15  -0.19    -0.13   0.10  -0.17
    25   8    -0.15   0.06  -0.08    -0.14   0.12  -0.12    -0.08   0.06  -0.11
    26   1    -0.23  -0.03  -0.06     0.07  -0.11  -0.01     0.24  -0.04  -0.02
    27  29    -0.01  -0.08   0.02     0.04  -0.03   0.04    -0.02  -0.01  -0.07
    28  17     0.01  -0.08   0.04    -0.11   0.01  -0.19     0.11  -0.04   0.08
                      4                      5                      6
                      A                      A                      A
 Frequencies --     53.9056                89.2455                94.7967
 Red. masses --      4.4832                 9.7991                 3.7844
 Frc consts  --      0.0077                 0.0460                 0.0200
 IR Inten    --      4.8102                11.8777                 5.2420
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.03  -0.06     0.04   0.08   0.02     0.06  -0.05   0.00
     2   6     0.09   0.07  -0.01     0.02   0.03   0.01     0.02   0.01   0.00
     3   6     0.10   0.27   0.15     0.03   0.13   0.07     0.01   0.00  -0.07
     4   1     0.19   0.32   0.18     0.06   0.08   0.07    -0.03   0.06  -0.07
     5   1     0.19   0.32   0.18     0.08   0.18   0.14     0.01  -0.03  -0.15
     6   1    -0.06   0.32   0.21    -0.05   0.19   0.04     0.05  -0.04  -0.04
     7   7     0.00   0.01  -0.04    -0.03  -0.03  -0.06     0.01   0.04   0.09
     8   1     0.26   0.04  -0.07     0.10  -0.02   0.03    -0.02   0.04  -0.03
     9   1     0.01  -0.02  -0.04    -0.04  -0.09  -0.05     0.01   0.11   0.09
    10   1    -0.07   0.06  -0.05    -0.06   0.01  -0.11     0.01   0.03   0.14
    11   8    -0.03  -0.05  -0.07    -0.22  -0.23  -0.13     0.14   0.00  -0.02
    12   1    -0.08  -0.12  -0.10    -0.16  -0.16  -0.10     0.16  -0.05  -0.02
    13   8    -0.06  -0.09  -0.08     0.30   0.38   0.17     0.01  -0.14   0.01
    14   1    -0.02   0.00  -0.06    -0.12  -0.13   0.10    -0.19  -0.23   0.00
    15   6    -0.04   0.06  -0.02    -0.03  -0.09   0.10    -0.07  -0.10   0.05
    16   8    -0.06  -0.04   0.02     0.12  -0.15   0.20     0.04  -0.05   0.08
    17   1    -0.02   0.03  -0.13    -0.05  -0.04  -0.13    -0.09  -0.01  -0.47
    18   1    -0.04   0.13  -0.06     0.00  -0.09   0.11    -0.05  -0.04   0.02
    19   1    -0.05   0.07   0.05     0.01  -0.11   0.15     0.02  -0.15   0.20
    20   6    -0.04  -0.02   0.07    -0.01  -0.02   0.01    -0.02   0.01   0.00
    21   1    -0.03   0.13  -0.09    -0.08   0.07  -0.08    -0.33   0.34  -0.25
    22   7    -0.03   0.06  -0.07    -0.05   0.00  -0.06    -0.13   0.12  -0.21
    23   6    -0.04   0.06   0.01    -0.02  -0.02   0.00    -0.05   0.06  -0.04
    24   1    -0.03  -0.12   0.20    -0.11   0.10  -0.16    -0.03   0.01   0.00
    25   8    -0.02  -0.07   0.17    -0.14   0.12  -0.19    -0.06   0.05  -0.04
    26   1    -0.06   0.12   0.06     0.06   0.01   0.00     0.07   0.16   0.00
    27  29    -0.02  -0.02  -0.06    -0.02  -0.02  -0.02     0.00   0.00   0.07
    28  17     0.09  -0.05   0.07     0.03  -0.04   0.00     0.02   0.02  -0.06
                      7                      8                      9
                      A                      A                      A
 Frequencies --    109.6129               142.0933               150.2629
 Red. masses --      8.2064                11.0041                 4.3038
 Frc consts  --      0.0581                 0.1309                 0.0573
 IR Inten    --     16.6400                 1.8939                16.7898
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05  -0.01   0.00    -0.15   0.02  -0.06     0.06  -0.02   0.06
     2   6     0.08  -0.02   0.01    -0.07   0.06  -0.04     0.02   0.06   0.06
     3   6     0.08  -0.16   0.01    -0.07   0.00   0.01     0.01  -0.05  -0.02
     4   1     0.10  -0.14   0.02    -0.04   0.04   0.02    -0.03   0.09   0.00
     5   1    -0.02  -0.21  -0.02    -0.12  -0.03  -0.02    -0.06  -0.14  -0.19
     6   1     0.16  -0.22   0.04    -0.05  -0.04   0.05     0.12  -0.19   0.09
     7   7     0.16   0.05   0.04    -0.01   0.09  -0.04     0.08   0.14   0.19
     8   1     0.00   0.04  -0.01    -0.09   0.09  -0.07    -0.08   0.14   0.01
     9   1     0.31   0.15   0.02     0.01   0.11  -0.05     0.33   0.36   0.15
    10   1     0.16   0.02   0.20     0.01   0.07  -0.01     0.01   0.12   0.50
    11   8     0.03  -0.01   0.03    -0.04   0.17   0.03     0.09  -0.05  -0.02
    12   1     0.00   0.00   0.02    -0.10   0.13  -0.01     0.11  -0.11  -0.02
    13   8     0.03   0.00  -0.03    -0.29  -0.15  -0.15     0.07  -0.05   0.10
    14   1    -0.02   0.03   0.06     0.13   0.03  -0.01     0.00   0.07   0.04
    15   6     0.03   0.12   0.10     0.07   0.01   0.00    -0.03   0.00   0.00
    16   8     0.01  -0.11   0.02     0.29  -0.33   0.37    -0.02   0.03   0.03
    17   1     0.10   0.05  -0.23     0.01  -0.02   0.26    -0.08   0.02   0.25
    18   1     0.11   0.21   0.08     0.06   0.03  -0.02    -0.04  -0.06   0.03
    19   1     0.00   0.13   0.23     0.02   0.04  -0.03    -0.04   0.01  -0.08
    20   6    -0.03   0.00   0.03     0.09  -0.10   0.10    -0.02   0.01   0.02
    21   1     0.10   0.20  -0.18     0.23  -0.18   0.12     0.12  -0.15   0.11
    22   7     0.07   0.08  -0.15     0.08  -0.07   0.10    -0.02  -0.04   0.09
    23   6     0.04   0.09   0.00     0.05  -0.06   0.05    -0.03  -0.02   0.03
    24   1    -0.17  -0.03   0.08    -0.10   0.07  -0.12     0.02   0.03  -0.01
    25   8    -0.13   0.05   0.06    -0.13   0.12  -0.18     0.01   0.01   0.00
    26   1     0.09   0.16   0.04    -0.01  -0.07   0.06    -0.06  -0.06   0.02
    27  29     0.06  -0.03  -0.13     0.00   0.04  -0.05    -0.10   0.01  -0.11
    28  17    -0.28   0.00   0.17     0.07   0.02   0.01     0.07  -0.03  -0.04
                     10                     11                     12
                      A                      A                      A
 Frequencies --    167.7350               211.0299               215.8501
 Red. masses --      5.4745                 5.3516                 8.5106
 Frc consts  --      0.0907                 0.1404                 0.2336
 IR Inten    --     14.3804                 2.5351                 1.0067
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04   0.11  -0.04    -0.02  -0.04   0.11    -0.09   0.07   0.02
     2   6    -0.01   0.13  -0.02    -0.13   0.00   0.08    -0.11   0.10   0.01
     3   6    -0.01  -0.05  -0.06    -0.16   0.14  -0.05    -0.13   0.09  -0.07
     4   1    -0.01   0.03  -0.04    -0.28   0.19  -0.07    -0.20   0.18  -0.08
     5   1    -0.13  -0.15  -0.17    -0.01   0.19  -0.11    -0.11   0.07  -0.18
     6   1     0.12  -0.18   0.02    -0.19   0.19  -0.08    -0.09   0.05  -0.04
     7   7     0.09   0.22   0.10    -0.16  -0.02   0.07    -0.07   0.12   0.05
     8   1    -0.12   0.22  -0.07    -0.12  -0.02   0.10    -0.16   0.12   0.00
     9   1     0.22   0.42   0.08    -0.20  -0.07   0.07    -0.02   0.20   0.04
    10   1     0.05   0.20   0.33    -0.13  -0.02  -0.01    -0.11   0.12   0.16
    11   8    -0.12   0.07  -0.03     0.06  -0.07  -0.01    -0.07   0.06  -0.03
    12   1    -0.16   0.07  -0.04     0.16  -0.13   0.02    -0.06   0.02  -0.03
    13   8    -0.04   0.15  -0.06     0.02  -0.08   0.21    -0.09   0.02   0.06
    14   1     0.00  -0.01  -0.02     0.14   0.01  -0.04     0.08   0.10   0.07
    15   6    -0.01   0.02   0.00     0.13   0.10   0.01     0.12   0.11   0.06
    16   8    -0.11  -0.12  -0.12     0.01  -0.14  -0.14     0.13   0.12  -0.02
    17   1     0.07  -0.08  -0.10     0.11  -0.03  -0.07     0.11   0.11  -0.16
    18   1     0.04   0.08  -0.01     0.23   0.25  -0.03     0.16   0.12   0.07
    19   1    -0.07   0.04   0.06     0.03   0.14   0.16     0.11   0.11   0.09
    20   6    -0.08  -0.10  -0.04     0.02  -0.08  -0.07     0.13   0.13  -0.01
    21   1    -0.02  -0.05  -0.06     0.16  -0.01  -0.09     0.02   0.24  -0.08
    22   7     0.04  -0.08  -0.05     0.14  -0.02  -0.09     0.06   0.15  -0.05
    23   6    -0.01  -0.06  -0.03     0.12  -0.02  -0.05     0.12   0.14   0.00
    24   1    -0.20  -0.16   0.04    -0.17  -0.12   0.00     0.21   0.13   0.01
    25   8    -0.13  -0.11   0.06    -0.08  -0.05   0.02     0.18   0.12   0.00
    26   1    -0.02  -0.05  -0.03     0.13  -0.01  -0.05     0.17   0.16   0.00
    27  29     0.06  -0.05   0.07     0.00   0.01  -0.03    -0.02  -0.15   0.02
    28  17     0.08   0.01  -0.02     0.02   0.11   0.01    -0.04  -0.25  -0.03
                     13                     14                     15
                      A                      A                      A
 Frequencies --    245.6621               249.2734               290.6139
 Red. masses --      1.1426                 1.1797                 3.4887
 Frc consts  --      0.0406                 0.0432                 0.1736
 IR Inten    --      0.1462                 0.5518                23.3958
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.01  -0.02     0.00   0.00   0.00     0.02  -0.01  -0.05
     2   6    -0.03  -0.02  -0.02    -0.01   0.00   0.00     0.03  -0.02  -0.04
     3   6    -0.01  -0.01   0.07    -0.01   0.01   0.00     0.05  -0.07   0.07
     4   1     0.04   0.55   0.17    -0.01   0.04   0.01     0.16  -0.17   0.08
     5   1    -0.08  -0.21  -0.43     0.00   0.00  -0.03    -0.02  -0.06   0.20
     6   1     0.01  -0.36   0.52    -0.01  -0.01   0.03     0.03  -0.04   0.05
     7   7    -0.02  -0.02  -0.03    -0.01   0.00   0.00     0.00  -0.01   0.00
     8   1     0.00  -0.02  -0.04     0.00   0.00   0.00     0.05  -0.01  -0.06
     9   1    -0.04  -0.04  -0.02    -0.01  -0.01   0.00     0.02   0.03  -0.01
    10   1     0.00  -0.03  -0.05     0.00   0.00  -0.01    -0.03   0.00   0.05
    11   8     0.03   0.02  -0.02     0.00   0.00   0.00     0.02   0.02  -0.02
    12   1     0.08   0.06   0.01     0.01   0.00   0.00     0.02   0.06  -0.01
    13   8     0.02   0.02   0.01     0.00   0.00   0.01     0.03   0.02  -0.07
    14   1     0.00  -0.03  -0.02    -0.06   0.53   0.36    -0.07   0.03   0.06
    15   6     0.00   0.00   0.00    -0.03   0.04   0.05     0.00   0.19   0.14
    16   8     0.00   0.00   0.00     0.02  -0.03   0.01     0.05  -0.02   0.01
    17   1     0.00   0.00  -0.01     0.01   0.02  -0.03     0.01  -0.01  -0.02
    18   1     0.00   0.03  -0.02    -0.04  -0.45   0.35     0.27   0.48   0.09
    19   1     0.00   0.00   0.03     0.00   0.05  -0.48    -0.22   0.27   0.47
    20   6     0.00   0.00   0.00    -0.01   0.00  -0.03     0.02  -0.03  -0.06
    21   1     0.00   0.00   0.00    -0.01   0.00  -0.03     0.00  -0.04  -0.03
    22   7     0.00   0.00   0.00    -0.01   0.01  -0.03     0.01  -0.02  -0.04
    23   6     0.00   0.00   0.00    -0.02   0.01  -0.04    -0.01  -0.01  -0.06
    24   1     0.00   0.00   0.00     0.07  -0.07   0.05     0.22  -0.06  -0.03
    25   8     0.00   0.00   0.00     0.03  -0.04   0.00     0.12  -0.08  -0.08
    26   1     0.00   0.00   0.00     0.00  -0.01  -0.06     0.02  -0.03  -0.08
    27  29     0.00   0.00   0.00     0.01   0.00   0.00    -0.10  -0.04   0.03
    28  17     0.00   0.00   0.00     0.00   0.01   0.00     0.02   0.08   0.00
                     16                     17                     18
                      A                      A                      A
 Frequencies --    294.7402               298.8109               304.1802
 Red. masses --      3.5787                 3.9472                10.3342
 Frc consts  --      0.1832                 0.2076                 0.5634
 IR Inten    --     20.2358                34.0430                59.4464
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04   0.03  -0.03    -0.01   0.00   0.06     0.08  -0.03  -0.01
     2   6    -0.09   0.04  -0.03    -0.01   0.01   0.04     0.13  -0.05   0.00
     3   6    -0.06  -0.10   0.22    -0.03   0.08  -0.10     0.13   0.01  -0.11
     4   1     0.18  -0.43   0.23    -0.18   0.23  -0.12     0.03   0.17  -0.10
     5   1    -0.21  -0.04   0.60     0.06   0.06  -0.30     0.17  -0.04  -0.29
     6   1    -0.13   0.03   0.09     0.01   0.02  -0.06     0.17  -0.08  -0.03
     7   7    -0.01   0.06  -0.06     0.01   0.00   0.00     0.02  -0.07   0.05
     8   1    -0.09   0.05  -0.05    -0.02   0.00   0.07     0.15  -0.06   0.00
     9   1    -0.06   0.04  -0.05    -0.03  -0.07   0.01    -0.02  -0.07   0.06
    10   1     0.02   0.04  -0.10     0.05  -0.01  -0.08     0.03  -0.07   0.01
    11   8     0.12   0.05  -0.17    -0.04  -0.03   0.05    -0.06  -0.05   0.13
    12   1     0.27  -0.03  -0.13    -0.08  -0.05   0.03    -0.19   0.06   0.10
    13   8     0.01  -0.01   0.10    -0.04  -0.03   0.04     0.05   0.03  -0.14
    14   1    -0.01   0.03   0.02    -0.22  -0.08   0.03     0.22   0.23   0.07
    15   6     0.00   0.02   0.01    -0.14   0.10   0.12     0.18   0.08  -0.01
    16   8    -0.01  -0.02  -0.02    -0.03   0.03   0.08     0.06  -0.16  -0.14
    17   1     0.00  -0.02  -0.02    -0.01  -0.04   0.03    -0.05  -0.01  -0.01
    18   1     0.03   0.03   0.02     0.08   0.37   0.06     0.23  -0.01   0.07
    19   1    -0.03   0.03   0.02    -0.28   0.15   0.45     0.09   0.13  -0.15
    20   6    -0.01  -0.02  -0.02    -0.06  -0.03  -0.03     0.06  -0.06  -0.08
    21   1    -0.01  -0.02  -0.02    -0.03  -0.12   0.00     0.02   0.02  -0.04
    22   7     0.00  -0.02  -0.02    -0.03  -0.08  -0.01     0.04   0.04  -0.04
    23   6     0.00  -0.01  -0.02    -0.12  -0.04  -0.04     0.15  -0.01  -0.05
    24   1    -0.03  -0.05   0.01     0.24  -0.04  -0.03    -0.26  -0.15   0.04
    25   8    -0.02  -0.03   0.01     0.10  -0.11  -0.08    -0.12  -0.02   0.05
    26   1     0.00  -0.02  -0.02    -0.12  -0.07  -0.06     0.18  -0.01  -0.06
    27  29     0.02   0.07   0.01     0.09   0.07  -0.03    -0.13   0.20   0.09
    28  17    -0.01  -0.11  -0.01    -0.01  -0.09  -0.01    -0.02  -0.24  -0.02
                     19                     20                     21
                      A                      A                      A
 Frequencies --    371.5099               379.8946               512.6974
 Red. masses --      2.5682                 2.4960                 3.0965
 Frc consts  --      0.2088                 0.2122                 0.4796
 IR Inten    --     15.5065                 8.1252                15.0961
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03   0.12   0.08     0.00   0.00   0.00     0.06  -0.02  -0.01
     2   6     0.10   0.15   0.11     0.00   0.00   0.00     0.00   0.08  -0.02
     3   6     0.10  -0.08  -0.04     0.00   0.00   0.00     0.00  -0.03   0.02
     4   1     0.00  -0.05  -0.06     0.00   0.00   0.00     0.11  -0.09   0.04
     5   1    -0.08  -0.22  -0.20     0.00   0.00   0.00    -0.17  -0.09   0.07
     6   1     0.36  -0.24  -0.03     0.00   0.00   0.00     0.08  -0.09   0.05
     7   7     0.01   0.01  -0.12     0.00   0.00   0.00    -0.13   0.05   0.03
     8   1     0.06   0.07   0.24     0.00   0.00   0.00     0.00   0.09  -0.04
     9   1    -0.18  -0.31  -0.09     0.01   0.01   0.00    -0.26  -0.01   0.04
    10   1    -0.01   0.11  -0.47     0.00   0.00   0.01    -0.15   0.10  -0.10
    11   8    -0.02  -0.02  -0.06     0.00   0.00   0.00     0.00  -0.03   0.07
    12   1    -0.15  -0.32  -0.17     0.00   0.00   0.00    -0.13   0.02   0.03
    13   8    -0.08  -0.06   0.09     0.00   0.00   0.00     0.05  -0.02  -0.06
    14   1     0.02   0.01   0.00     0.38   0.24  -0.01    -0.12  -0.16  -0.05
    15   6     0.01   0.01   0.00     0.10   0.08  -0.03     0.00  -0.06  -0.02
    16   8     0.00   0.00  -0.01    -0.10   0.08   0.05    -0.11   0.00   0.07
    17   1    -0.01   0.00  -0.01    -0.02  -0.24  -0.40     0.23   0.21   0.14
    18   1     0.02   0.00   0.00     0.02   0.04  -0.05    -0.19  -0.16  -0.04
    19   1     0.00   0.01  -0.01    -0.06   0.17  -0.27     0.27  -0.19  -0.01
    20   6     0.00   0.00   0.00    -0.01  -0.09   0.12    -0.10  -0.03   0.03
    21   1    -0.01   0.01   0.00    -0.18   0.28  -0.18     0.44  -0.05  -0.03
    22   7     0.00   0.00   0.00    -0.01  -0.04  -0.10     0.21   0.07  -0.05
    23   6     0.01   0.00   0.00     0.05  -0.11   0.17     0.00   0.12   0.00
    24   1    -0.02  -0.01   0.00    -0.03   0.23  -0.30     0.22   0.06  -0.06
    25   8    -0.01   0.00   0.00     0.01  -0.03  -0.09     0.03  -0.09  -0.10
    26   1     0.01   0.00   0.00     0.01   0.02   0.26     0.00   0.18   0.04
    27  29    -0.03  -0.01   0.01     0.00   0.01   0.00    -0.01   0.01   0.01
    28  17     0.00   0.01   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
                     22                     23                     24
                      A                      A                      A
 Frequencies --    519.1843               539.0323               551.0550
 Red. masses --      3.5369                 4.4332                 5.3834
 Frc consts  --      0.5617                 0.7589                 0.9631
 IR Inten    --     40.1514                18.1990                46.5808
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.10  -0.08  -0.02     0.07   0.07   0.01     0.00  -0.03   0.00
     2   6    -0.03   0.13  -0.08     0.03   0.04   0.12    -0.01   0.01  -0.05
     3   6    -0.04  -0.02   0.03     0.01  -0.04   0.04    -0.01   0.01  -0.01
     4   1     0.17  -0.10   0.07     0.00  -0.12   0.02     0.02   0.02   0.00
     5   1    -0.28  -0.10   0.13    -0.13  -0.11   0.03    -0.01   0.02   0.01
     6   1     0.02  -0.11   0.10     0.16  -0.11   0.01    -0.05   0.02   0.01
     7   7    -0.11   0.16  -0.07    -0.25  -0.09   0.24     0.07   0.06  -0.09
     8   1    -0.05   0.19  -0.16     0.03  -0.02   0.20    -0.02   0.04  -0.08
     9   1    -0.34   0.01  -0.05    -0.38  -0.12   0.25     0.10   0.05  -0.10
    10   1    -0.09   0.20  -0.30    -0.33   0.00   0.12     0.09   0.04  -0.07
    11   8    -0.02  -0.07   0.19     0.05   0.01  -0.09    -0.01  -0.02   0.05
    12   1    -0.22   0.18   0.16    -0.08  -0.37  -0.21     0.01   0.13   0.09
    13   8     0.11  -0.08  -0.03    -0.02   0.08  -0.19     0.03  -0.04   0.07
    14   1     0.04   0.08   0.03     0.06   0.05   0.01     0.14   0.01  -0.03
    15   6    -0.02   0.03   0.01     0.00   0.02   0.01     0.05   0.03   0.01
    16   8     0.06   0.02  -0.03     0.03  -0.05  -0.05    -0.05  -0.19  -0.14
    17   1    -0.07  -0.15  -0.14    -0.18  -0.01   0.05    -0.35   0.25   0.30
    18   1     0.09   0.08   0.03     0.03   0.06   0.00    -0.06   0.04  -0.05
    19   1    -0.16   0.10   0.01    -0.09   0.07  -0.01     0.07   0.02  -0.03
    20   6     0.06   0.03  -0.01     0.04  -0.01   0.01    -0.01  -0.09   0.02
    21   1    -0.25   0.03  -0.01    -0.15   0.04   0.07    -0.15   0.15   0.22
    22   7    -0.09  -0.07   0.01    -0.12   0.04   0.06    -0.22   0.28   0.19
    23   6    -0.01  -0.08  -0.01     0.00  -0.02   0.04     0.03   0.10   0.11
    24   1    -0.13  -0.04   0.06    -0.02   0.07  -0.07     0.14   0.18  -0.29
    25   8    -0.02   0.07   0.07     0.02   0.01  -0.01     0.06  -0.12  -0.14
    26   1    -0.01  -0.12  -0.03    -0.01  -0.01   0.04     0.05   0.19   0.16
    27  29     0.02  -0.01  -0.02     0.06   0.00  -0.03     0.02  -0.01  -0.01
    28  17     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
                     25                     26                     27
                      A                      A                      A
 Frequencies --    605.4802               614.3171               645.8792
 Red. masses --      2.0348                 2.0122                 1.6136
 Frc consts  --      0.4395                 0.4474                 0.3966
 IR Inten    --     84.0111                87.4802                61.7964
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.09  -0.03  -0.05     0.00   0.00   0.00     0.00  -0.03   0.04
     2   6     0.06   0.01  -0.06     0.00   0.00   0.00    -0.01   0.03   0.10
     3   6     0.16  -0.02  -0.04     0.00   0.00   0.00    -0.06   0.01   0.01
     4   1     0.17  -0.08  -0.05     0.01  -0.01   0.00    -0.17   0.00  -0.01
     5   1     0.06  -0.06  -0.02    -0.01  -0.01   0.00    -0.03   0.01  -0.03
     6   1     0.23  -0.05  -0.05     0.00  -0.01   0.00     0.00   0.02  -0.04
     7   7    -0.10  -0.02   0.06    -0.01   0.00   0.00     0.07   0.04   0.02
     8   1     0.17   0.03  -0.16     0.00   0.00   0.00    -0.04   0.06   0.08
     9   1    -0.20   0.06   0.07     0.02   0.02  -0.01    -0.18  -0.23   0.05
    10   1    -0.17   0.02   0.07    -0.04   0.01   0.03     0.20   0.03  -0.34
    11   8    -0.08   0.03  -0.04     0.00   0.00   0.00     0.02  -0.08  -0.03
    12   1     0.42   0.66   0.27    -0.03  -0.02  -0.01     0.61   0.41   0.29
    13   8    -0.02  -0.03   0.11     0.00   0.00   0.00    -0.02   0.04  -0.10
    14   1     0.01   0.01   0.00     0.22   0.00  -0.02     0.02   0.01   0.00
    15   6     0.00   0.00   0.00     0.16  -0.01  -0.01     0.01   0.00   0.00
    16   8     0.00   0.00   0.00    -0.04   0.07   0.10     0.00   0.01   0.01
    17   1    -0.03   0.00   0.02    -0.17   0.01   0.09    -0.08   0.03   0.10
    18   1     0.01   0.01   0.00     0.17   0.04  -0.03     0.02   0.00   0.00
    19   1    -0.01   0.01   0.00     0.09   0.03  -0.02     0.00   0.01   0.00
    20   6     0.00   0.00   0.00    -0.09   0.02  -0.08     0.00   0.00   0.00
    21   1     0.02  -0.02   0.00    -0.10  -0.06   0.05     0.11  -0.06  -0.01
    22   7    -0.01   0.00   0.00    -0.08   0.03   0.02    -0.02   0.01  -0.02
    23   6     0.00  -0.01   0.00     0.06  -0.02  -0.05     0.00   0.00   0.00
    24   1    -0.01   0.01  -0.01     0.34  -0.52   0.58    -0.02   0.00  -0.02
    25   8     0.00   0.00   0.00    -0.07  -0.04  -0.03     0.00   0.00   0.00
    26   1     0.00  -0.01   0.00     0.18  -0.09  -0.12     0.01   0.01   0.00
    27  29     0.01   0.00  -0.01     0.01  -0.01  -0.01    -0.01  -0.01   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     28                     29                     30
                      A                      A                      A
 Frequencies --    650.1972               684.1401               706.1167
 Red. masses --      1.4467                 1.6325                 1.5601
 Frc consts  --      0.3603                 0.4502                 0.4583
 IR Inten    --     47.6614                82.4200               197.8039
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.01    -0.02  -0.01  -0.02     0.06   0.04   0.04
     2   6     0.00   0.01   0.02     0.00  -0.03  -0.03     0.00   0.04   0.03
     3   6     0.00   0.00   0.00     0.01   0.00  -0.01    -0.02   0.00   0.01
     4   1    -0.03  -0.01   0.00     0.02   0.02   0.00    -0.02  -0.03   0.01
     5   1    -0.01   0.00  -0.01     0.05   0.02   0.00    -0.10  -0.04   0.00
     6   1     0.02   0.00  -0.01    -0.04   0.02   0.01     0.05  -0.04   0.01
     7   7     0.00   0.00  -0.01     0.03   0.02   0.05    -0.07  -0.04  -0.11
     8   1     0.00   0.00   0.03    -0.01   0.01  -0.07     0.01  -0.03   0.13
     9   1     0.05  -0.01  -0.01    -0.26  -0.08   0.08     0.56   0.20  -0.18
    10   1    -0.01   0.01   0.01     0.16  -0.02  -0.20    -0.33   0.02   0.43
    11   8     0.00  -0.02  -0.01     0.00   0.03   0.00    -0.01  -0.05   0.00
    12   1     0.13   0.09   0.07    -0.15  -0.11  -0.08     0.19   0.17   0.12
    13   8    -0.01   0.01  -0.02     0.01   0.00   0.03    -0.01  -0.02  -0.03
    14   1    -0.02  -0.03  -0.03     0.07   0.02  -0.01     0.02   0.01   0.00
    15   6    -0.04   0.00   0.00    -0.05   0.00   0.01    -0.02   0.00   0.00
    16   8     0.00  -0.06  -0.05    -0.01  -0.03  -0.07     0.00  -0.01  -0.03
    17   1     0.32  -0.15  -0.41    -0.23   0.05   0.26    -0.14   0.04   0.17
    18   1    -0.13  -0.01  -0.04    -0.09   0.03  -0.03    -0.02   0.01   0.00
    19   1     0.01  -0.03  -0.02    -0.10   0.03  -0.04    -0.06   0.02  -0.01
    20   6    -0.01   0.03   0.00     0.04   0.00   0.06     0.03  -0.01   0.03
    21   1    -0.38   0.30   0.02     0.46  -0.14  -0.09     0.25  -0.11  -0.05
    22   7     0.07  -0.03   0.08    -0.02  -0.02  -0.10    -0.02   0.00  -0.06
    23   6    -0.02   0.02   0.06    -0.02  -0.03   0.09    -0.01  -0.02   0.03
    24   1     0.40  -0.22   0.41     0.36  -0.21   0.41     0.11  -0.06   0.13
    25   8     0.02   0.04  -0.04     0.01   0.08  -0.04     0.00   0.03  -0.01
    26   1    -0.03  -0.02   0.04    -0.03   0.03   0.13    -0.02   0.02   0.06
    27  29    -0.01   0.01  -0.01     0.00   0.00   0.01     0.01   0.01   0.01
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     31                     32                     33
                      A                      A                      A
 Frequencies --    773.1311               778.4826               849.7271
 Red. masses --      3.6945                 3.7446                 2.5091
 Frc consts  --      1.3011                 1.3371                 1.0674
 IR Inten    --     52.3308                91.7185                30.1713
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.24   0.23  -0.06     0.03   0.03   0.00     0.08   0.14   0.16
     2   6     0.00  -0.02  -0.01     0.00   0.00   0.00    -0.04  -0.11  -0.15
     3   6    -0.11   0.00   0.02    -0.01   0.00   0.00     0.09  -0.03  -0.06
     4   1     0.02   0.08   0.07     0.01   0.01   0.01     0.51   0.14   0.07
     5   1    -0.07   0.04   0.08    -0.01   0.01   0.01     0.22   0.10   0.15
     6   1    -0.27   0.02   0.12    -0.03   0.00   0.01    -0.33   0.03   0.18
     7   7     0.06  -0.07   0.09     0.01  -0.01   0.00    -0.03   0.06   0.00
     8   1    -0.19  -0.12   0.26    -0.02  -0.02   0.03    -0.31  -0.09   0.03
     9   1    -0.11  -0.09   0.11     0.01   0.00   0.00    -0.25   0.22   0.01
    10   1     0.17  -0.12  -0.04     0.02  -0.01   0.01     0.09  -0.02   0.00
    11   8    -0.16   0.05  -0.07    -0.02   0.00  -0.01     0.02  -0.09   0.02
    12   1    -0.23   0.64   0.00    -0.02   0.07   0.00     0.29  -0.19   0.11
    13   8     0.07  -0.18   0.01     0.01  -0.02   0.00    -0.11   0.03  -0.01
    14   1    -0.03   0.00   0.00     0.31  -0.04  -0.07    -0.03   0.00   0.01
    15   6    -0.01   0.00   0.00     0.10  -0.01   0.01     0.01   0.00   0.00
    16   8     0.01   0.02   0.00    -0.06  -0.18   0.03    -0.01   0.00   0.00
    17   1     0.03   0.01  -0.02    -0.13  -0.11   0.02     0.01   0.00   0.00
    18   1     0.00  -0.01   0.01    -0.05   0.05  -0.11     0.04  -0.01   0.02
    19   1    -0.01   0.00   0.01     0.09   0.00  -0.09     0.02   0.00   0.02
    20   6     0.02  -0.03   0.00    -0.23   0.25  -0.09     0.00  -0.01   0.02
    21   1    -0.03   0.03   0.01     0.08  -0.09  -0.07    -0.02  -0.01   0.01
    22   7     0.01   0.01   0.01    -0.04  -0.10  -0.06     0.00  -0.01   0.00
    23   6     0.00   0.00   0.00    -0.01  -0.01   0.03     0.00   0.01  -0.01
    24   1    -0.03  -0.07   0.02     0.24   0.61  -0.21     0.02   0.02   0.01
    25   8    -0.02  -0.01  -0.01     0.14   0.06   0.08     0.00   0.01   0.00
    26   1    -0.02   0.02   0.01     0.22  -0.22  -0.15    -0.03   0.01  -0.01
    27  29     0.00   0.00  -0.01     0.00   0.01   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     34                     35                     36
                      A                      A                      A
 Frequencies --    852.0978               979.3998               981.9640
 Red. masses --      2.5395                 1.9713                 2.0138
 Frc consts  --      1.0864                 1.1141                 1.1441
 IR Inten    --     29.3406                 2.8594                 3.5979
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.01  -0.01     0.01  -0.02  -0.04     0.00   0.00   0.00
     2   6     0.00   0.01   0.01    -0.06  -0.09   0.12     0.00   0.00   0.00
     3   6    -0.01   0.00   0.00     0.10  -0.10   0.05     0.00   0.00   0.00
     4   1    -0.04  -0.01   0.00    -0.28   0.18   0.00     0.00   0.00   0.00
     5   1    -0.01  -0.01  -0.01     0.72   0.13  -0.14    -0.01   0.00   0.00
     6   1     0.02   0.00  -0.01    -0.16   0.16  -0.11     0.01   0.00   0.00
     7   7     0.01   0.00   0.00    -0.08   0.13  -0.05     0.00   0.00   0.00
     8   1     0.02   0.01   0.00    -0.27  -0.04   0.20     0.01   0.00   0.00
     9   1     0.01  -0.02   0.00     0.05   0.03  -0.06     0.00   0.00   0.00
    10   1     0.00   0.00  -0.01    -0.08   0.13  -0.06     0.00   0.00   0.01
    11   8     0.00   0.01   0.00    -0.02   0.03  -0.02     0.00   0.00   0.00
    12   1    -0.03   0.02  -0.01    -0.12   0.13  -0.05     0.00   0.00   0.00
    13   8     0.01   0.00   0.00     0.05  -0.03  -0.02     0.00   0.00   0.00
    14   1    -0.34   0.05   0.11     0.01   0.00   0.00    -0.14  -0.19  -0.08
    15   6     0.11   0.00  -0.04     0.00   0.00   0.00     0.10   0.11   0.04
    16   8    -0.11  -0.04  -0.02     0.00   0.00   0.00     0.05   0.02  -0.02
    17   1     0.05   0.01   0.01     0.00   0.00   0.00    -0.04  -0.12  -0.03
    18   1     0.48  -0.11   0.21     0.00   0.00   0.00    -0.32  -0.16   0.00
    19   1     0.18  -0.04   0.21     0.00   0.00   0.00     0.72  -0.19   0.06
    20   6     0.03  -0.06   0.21     0.00   0.00   0.00     0.02   0.00  -0.04
    21   1    -0.25  -0.22   0.06     0.00  -0.01   0.00     0.05  -0.07  -0.05
    22   7    -0.04  -0.06   0.00     0.00   0.00   0.00    -0.08  -0.14  -0.02
    23   6     0.00   0.05  -0.18     0.00   0.00   0.00    -0.07   0.13   0.07
    24   1     0.30   0.25   0.08     0.00   0.00   0.00    -0.13  -0.15  -0.02
    25   8     0.03   0.09  -0.01     0.00   0.00   0.00    -0.01  -0.04  -0.02
    26   1    -0.28   0.10  -0.07     0.00   0.00   0.00    -0.27   0.13   0.12
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     37                     38                     39
                      A                      A                      A
 Frequencies --   1072.3846              1072.9179              1112.4513
 Red. masses --      1.3950                 1.4521                 1.5592
 Frc consts  --      0.9452                 0.9849                 1.1369
 IR Inten    --      2.2829                 5.6727                86.9845
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.01   0.00    -0.04  -0.07  -0.03     0.00   0.00   0.00
     2   6     0.00   0.01   0.00    -0.05   0.10   0.05    -0.08  -0.03   0.03
     3   6     0.00   0.00  -0.01     0.04  -0.02  -0.10     0.05   0.05  -0.01
     4   1     0.05   0.01   0.00     0.52   0.12   0.04     0.13  -0.10  -0.02
     5   1    -0.01   0.01   0.02     0.03   0.08   0.20    -0.15  -0.04   0.01
     6   1    -0.02   0.00   0.02    -0.31  -0.02   0.18     0.23  -0.06   0.01
     7   7     0.00   0.00   0.00     0.02  -0.06   0.03    -0.03   0.02   0.00
     8   1    -0.04   0.02   0.01    -0.45   0.22   0.15    -0.02  -0.11   0.10
     9   1     0.03  -0.03   0.00     0.27  -0.34   0.02     0.16  -0.01  -0.02
    10   1     0.00   0.00  -0.01    -0.13   0.07  -0.07     0.31  -0.20  -0.04
    11   8     0.00   0.00   0.00     0.00   0.02   0.00     0.00   0.01  -0.01
    12   1     0.00   0.00   0.00    -0.03   0.04  -0.01    -0.04   0.03  -0.01
    13   8     0.00   0.00   0.00     0.02   0.01   0.00     0.01  -0.01  -0.01
    14   1     0.40  -0.07  -0.08    -0.04   0.00   0.01     0.31   0.10   0.06
    15   6    -0.04   0.00   0.09     0.00   0.00  -0.01     0.08  -0.08   0.02
    16   8    -0.02   0.01  -0.01     0.00   0.00   0.00     0.02   0.00  -0.01
    17   1     0.14   0.11   0.07    -0.02  -0.01   0.00     0.47   0.27  -0.12
    18   1    -0.44   0.13  -0.18     0.04  -0.01   0.02     0.25   0.10  -0.02
    19   1    -0.04   0.02  -0.22     0.01   0.00   0.02    -0.22   0.07  -0.03
    20   6     0.03  -0.05   0.06     0.00   0.00  -0.01     0.00   0.01  -0.01
    21   1    -0.29  -0.35   0.08     0.02   0.03  -0.01     0.22  -0.01  -0.02
    22   7    -0.02  -0.06  -0.02     0.00   0.01   0.00    -0.04  -0.02   0.01
    23   6     0.04   0.07  -0.07     0.00  -0.01   0.01    -0.13   0.04   0.01
    24   1     0.02   0.04   0.00     0.00   0.00   0.00    -0.06  -0.06  -0.01
    25   8     0.00   0.02  -0.01     0.00   0.00   0.00     0.00  -0.01  -0.01
    26   1     0.46   0.17  -0.10    -0.04  -0.02   0.01    -0.08   0.19   0.09
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     40                     41                     42
                      A                      A                      A
 Frequencies --   1115.6701              1182.0161              1183.5059
 Red. masses --      1.5696                 2.7404                 2.7417
 Frc consts  --      1.1511                 2.2558                 2.2627
 IR Inten    --     61.7370               242.0167               222.2590
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.01   0.00    -0.01  -0.04   0.02    -0.01  -0.04   0.02
     2   6    -0.12  -0.04   0.04     0.15  -0.10   0.06     0.17  -0.11   0.07
     3   6     0.08   0.08  -0.01    -0.08   0.00  -0.06    -0.08   0.00  -0.07
     4   1     0.17  -0.14  -0.03     0.22   0.00   0.01     0.24  -0.01   0.01
     5   1    -0.22  -0.06   0.01    -0.19   0.02   0.14    -0.20   0.02   0.14
     6   1     0.35  -0.09   0.02    -0.25  -0.07   0.15    -0.26  -0.08   0.17
     7   7    -0.04   0.04   0.00    -0.06   0.09  -0.01    -0.07   0.11  -0.01
     8   1    -0.02  -0.17   0.15     0.24  -0.16   0.09     0.26  -0.18   0.10
     9   1     0.22  -0.01  -0.03     0.18  -0.05  -0.03     0.21  -0.06  -0.04
    10   1     0.46  -0.30  -0.07     0.04   0.06  -0.11     0.06   0.06  -0.13
    11   8     0.00   0.01  -0.01    -0.04   0.05  -0.02    -0.05   0.06  -0.03
    12   1    -0.05   0.05  -0.02     0.14  -0.13   0.01     0.15  -0.14   0.01
    13   8     0.02  -0.01  -0.01     0.02  -0.01   0.00     0.02  -0.01   0.00
    14   1    -0.22  -0.06  -0.04    -0.26   0.13   0.06     0.23  -0.12  -0.06
    15   6    -0.05   0.05  -0.01    -0.07  -0.02  -0.07     0.07   0.02   0.07
    16   8    -0.01   0.00   0.01     0.01   0.01   0.01    -0.01  -0.01  -0.01
    17   1    -0.32  -0.18   0.08     0.12  -0.07  -0.14    -0.12   0.06   0.13
    18   1    -0.16  -0.07   0.01     0.20   0.01   0.04    -0.18  -0.01  -0.04
    19   1     0.14  -0.04   0.02    -0.22   0.04   0.08     0.20  -0.04  -0.07
    20   6     0.00   0.00   0.01    -0.01   0.03   0.00     0.01  -0.03   0.00
    21   1    -0.14   0.01   0.01     0.31   0.07  -0.06    -0.29  -0.07   0.05
    22   7     0.03   0.02  -0.01    -0.09  -0.10   0.02     0.08   0.10  -0.02
    23   6     0.09  -0.03   0.00     0.17   0.12   0.04    -0.15  -0.11  -0.04
    24   1     0.04   0.04   0.01     0.14   0.12  -0.01    -0.12  -0.11   0.01
    25   8     0.00   0.01   0.00    -0.04  -0.05  -0.01     0.03   0.05   0.01
    26   1     0.06  -0.13  -0.06     0.29   0.17   0.05    -0.27  -0.16  -0.04
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     43                     44                     45
                      A                      A                      A
 Frequencies --   1229.1819              1239.4464              1257.7039
 Red. masses --      1.3048                 1.2253                 1.9063
 Frc consts  --      1.1615                 1.1091                 1.7766
 IR Inten    --     91.5275               110.5207               161.6372
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.04   0.04   0.02    -0.04   0.04  -0.08
     2   6     0.00   0.00   0.00     0.00   0.00  -0.07     0.07   0.02   0.01
     3   6     0.00   0.00   0.00     0.00  -0.03   0.04    -0.03  -0.04  -0.02
     4   1     0.00   0.00   0.00    -0.14   0.01   0.00     0.04   0.07   0.01
     5   1     0.00   0.00   0.00     0.13   0.00  -0.09     0.05   0.03   0.06
     6   1     0.00   0.00   0.00     0.00   0.06  -0.08    -0.21   0.01   0.05
     7   7     0.00   0.00   0.00    -0.06   0.01   0.06    -0.05   0.02   0.02
     8   1     0.00   0.00   0.01     0.06   0.25  -0.47     0.21  -0.14   0.13
     9   1    -0.01   0.01   0.00     0.58  -0.46   0.01     0.15  -0.01  -0.01
    10   1     0.00   0.00   0.01     0.12  -0.03  -0.25     0.21  -0.13  -0.06
    11   8     0.00   0.00   0.00    -0.01   0.00   0.01     0.13  -0.12   0.01
    12   1     0.00   0.00   0.00     0.08  -0.09   0.02    -0.59   0.58  -0.13
    13   8     0.00   0.00   0.00    -0.02   0.00   0.01    -0.08   0.06   0.04
    14   1     0.06  -0.11  -0.07     0.00   0.00   0.00    -0.01   0.00   0.00
    15   6    -0.01   0.04   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    16   8    -0.03   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.19  -0.01  -0.25     0.01   0.00   0.00     0.01   0.01   0.00
    18   1    -0.20   0.01  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.17  -0.04  -0.08     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.03  -0.04   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.59   0.40  -0.10     0.01   0.01   0.00     0.01   0.00   0.00
    22   7    -0.06   0.01   0.05     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00  -0.04  -0.09     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.02   0.05   0.00     0.00   0.00   0.00    -0.03  -0.03   0.00
    25   8     0.00   0.02   0.00     0.00   0.00   0.00     0.01   0.01   0.00
    26   1     0.08  -0.38  -0.31     0.00   0.00   0.00     0.01   0.01   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     46                     47                     48
                      A                      A                      A
 Frequencies --   1261.6761              1307.8919              1308.5926
 Red. masses --      1.8168                 1.4883                 1.4805
 Frc consts  --      1.7039                 1.5000                 1.4937
 IR Inten    --    165.2323                38.0449                10.7960
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.02  -0.02  -0.02     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.02   0.15  -0.02     0.00  -0.04   0.01
     3   6     0.00   0.00   0.00    -0.02  -0.08   0.00     0.01   0.02   0.00
     4   1     0.00   0.00   0.00    -0.03   0.19   0.04     0.01  -0.05  -0.01
     5   1     0.00   0.00   0.00     0.26   0.07   0.04    -0.07  -0.02  -0.01
     6   1    -0.01   0.00   0.00    -0.22   0.07  -0.04     0.05  -0.02   0.01
     7   7     0.00   0.00   0.00    -0.05  -0.04   0.00     0.01   0.01   0.00
     8   1     0.01   0.00   0.00     0.24  -0.07   0.16    -0.06   0.02  -0.04
     9   1     0.01   0.00   0.00    -0.01   0.26  -0.03     0.00  -0.06   0.01
    10   1     0.01  -0.01   0.00     0.50  -0.44   0.05    -0.13   0.11  -0.01
    11   8     0.01  -0.01   0.00    -0.03   0.02   0.02     0.01   0.00  -0.01
    12   1    -0.03   0.03  -0.01     0.25  -0.24   0.08    -0.06   0.06  -0.02
    13   8     0.00   0.00   0.00     0.03  -0.01   0.00    -0.01   0.00   0.00
    14   1     0.18  -0.02  -0.01    -0.06  -0.02  -0.01    -0.24  -0.07  -0.06
    15   6     0.02  -0.02   0.03     0.00   0.02  -0.01    -0.01   0.08  -0.04
    16   8     0.10   0.05  -0.04     0.01   0.00   0.00     0.02   0.01   0.00
    17   1    -0.17  -0.10   0.04     0.12   0.11  -0.01     0.50   0.43  -0.04
    18   1    -0.02   0.05  -0.03    -0.01  -0.04   0.02    -0.06  -0.16   0.09
    19   1    -0.02   0.01  -0.06     0.06  -0.01   0.03     0.24  -0.06   0.12
    20   6     0.03   0.05   0.05     0.00   0.00   0.00    -0.01   0.00  -0.02
    21   1    -0.05   0.06  -0.01    -0.02  -0.07   0.02    -0.06  -0.28   0.06
    22   7     0.03   0.01  -0.01    -0.01   0.01  -0.01    -0.05   0.04  -0.02
    23   6    -0.05   0.02  -0.02     0.00  -0.04   0.01     0.00  -0.15   0.04
    24   1     0.62   0.63   0.03     0.05   0.06   0.01     0.22   0.23   0.03
    25   8    -0.14  -0.11   0.01    -0.01   0.00   0.00    -0.03  -0.01   0.02
    26   1    -0.18  -0.18  -0.11     0.07   0.02   0.03     0.28   0.08   0.13
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     49                     50                     51
                      A                      A                      A
 Frequencies --   1373.6451              1384.0639              1436.6743
 Red. masses --      1.5044                 1.4796                 1.4494
 Frc consts  --      1.6725                 1.6700                 1.7626
 IR Inten    --     11.1289                12.7924                69.1565
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04  -0.01   0.08     0.00   0.00   0.00     0.03  -0.07   0.11
     2   6    -0.14   0.01   0.09     0.00   0.00   0.00     0.09  -0.02   0.05
     3   6     0.01  -0.04  -0.06     0.00   0.00   0.00    -0.03   0.01   0.00
     4   1     0.21   0.10   0.01     0.00   0.00   0.00     0.02  -0.05   0.01
     5   1     0.12   0.07   0.14     0.00   0.00   0.00     0.05   0.06   0.02
     6   1    -0.11  -0.06   0.06     0.00   0.00   0.00     0.08  -0.07   0.04
     7   7     0.03   0.00  -0.02     0.00   0.00   0.00    -0.04  -0.03  -0.04
     8   1     0.73   0.00  -0.47     0.01   0.00  -0.01    -0.39   0.52  -0.38
     9   1    -0.12   0.00   0.00     0.00   0.00   0.00    -0.12   0.30  -0.05
    10   1    -0.09   0.06   0.08     0.00   0.00   0.00     0.27  -0.28   0.05
    11   8    -0.01   0.01  -0.03     0.00   0.00   0.00     0.00   0.03  -0.05
    12   1    -0.15   0.14  -0.06     0.00   0.00   0.00    -0.22   0.23  -0.09
    13   8     0.00  -0.01  -0.02     0.00   0.00   0.00    -0.01   0.01  -0.01
    14   1     0.00   0.00   0.00    -0.09   0.09   0.02     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.02   0.01  -0.07     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.01   0.00  -0.02     0.00   0.00   0.00
    17   1     0.00   0.00   0.00    -0.12  -0.06   0.08     0.01   0.01   0.00
    18   1     0.00   0.00   0.00     0.18  -0.09   0.07     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.07  -0.02   0.17     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.03   0.03   0.08     0.00   0.00   0.00
    21   1     0.00   0.00   0.00    -0.07   0.05  -0.01    -0.01  -0.02   0.00
    22   7     0.00   0.00   0.00     0.03  -0.01  -0.01     0.00   0.00   0.00
    23   6     0.00   0.00   0.00    -0.14   0.04   0.06     0.00   0.00   0.00
    24   1     0.00   0.00   0.00    -0.13  -0.13  -0.03    -0.01  -0.01   0.00
    25   8     0.00   0.00   0.00     0.00  -0.03  -0.02     0.00   0.00   0.00
    26   1    -0.01   0.00   0.01     0.77  -0.28  -0.34    -0.02  -0.03  -0.01
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     52                     53                     54
                      A                      A                      A
 Frequencies --   1441.2014              1474.0902              1475.7384
 Red. masses --      1.3552                 1.2538                 1.2652
 Frc consts  --      1.6584                 1.6052                 1.6234
 IR Inten    --     45.0255                 7.6993                 9.3473
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.01     0.00   0.00   0.00     0.00  -0.04   0.04
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.02  -0.04
     3   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.13   0.00   0.04
     4   1     0.00   0.00   0.00     0.01   0.00   0.00     0.53  -0.14   0.15
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.48   0.16  -0.31
     6   1     0.01   0.00   0.00     0.00   0.00   0.00     0.41  -0.10  -0.22
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01   0.01
     8   1    -0.02   0.02  -0.02     0.00   0.00   0.00     0.04  -0.15   0.17
     9   1    -0.01   0.01   0.00     0.00   0.00   0.00     0.03  -0.07   0.01
    10   1     0.01  -0.01   0.00     0.00   0.00   0.00    -0.06   0.06  -0.02
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01  -0.01
    12   1    -0.01   0.01   0.00     0.00   0.00   0.00    -0.05   0.06  -0.02
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    14   1    -0.06  -0.09  -0.04     0.49   0.03  -0.15    -0.01   0.00   0.00
    15   6     0.03   0.02   0.00    -0.14   0.01   0.00     0.00   0.00   0.00
    16   8     0.00   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.26  -0.25   0.02    -0.04  -0.03   0.00     0.00   0.00   0.00
    18   1     0.00  -0.05   0.03     0.52   0.13   0.23    -0.01   0.00   0.00
    19   1    -0.02   0.04  -0.05     0.51  -0.28  -0.06    -0.01   0.00   0.00
    20   6    -0.01  -0.07  -0.06     0.00   0.04   0.02     0.00   0.00   0.00
    21   1     0.15   0.29  -0.03     0.01   0.03   0.00     0.00   0.00   0.00
    22   7     0.03  -0.02   0.05     0.00   0.00   0.01     0.00   0.00   0.00
    23   6    -0.08  -0.05  -0.07     0.01  -0.02  -0.02     0.00   0.00   0.00
    24   1     0.15   0.18   0.03    -0.04  -0.05  -0.01     0.00   0.00   0.00
    25   8     0.00   0.04   0.03     0.00  -0.01  -0.01     0.00   0.00   0.00
    26   1     0.39   0.66   0.26     0.01   0.13   0.08     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     55                     56                     57
                      A                      A                      A
 Frequencies --   1510.1253              1525.8310              1543.3938
 Red. masses --      1.9261                 1.7641                 1.0437
 Frc consts  --      2.5879                 2.4199                 1.4648
 IR Inten    --     65.9338                68.8882                14.6506
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05  -0.14   0.17     0.00   0.01  -0.01     0.00   0.00   0.00
     2   6    -0.01   0.05  -0.10     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.06  -0.02   0.05     0.00   0.00   0.00     0.00   0.00   0.00
     4   1    -0.07   0.11   0.03    -0.01  -0.01  -0.01     0.00   0.00   0.00
     5   1    -0.34  -0.30  -0.25     0.03   0.02   0.02     0.00   0.00   0.00
     6   1    -0.32   0.40  -0.26     0.02  -0.03   0.03     0.00   0.00   0.00
     7   7     0.00   0.01   0.02     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.07  -0.26   0.29    -0.01   0.01  -0.01     0.00   0.00   0.00
     9   1     0.09  -0.07   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    10   1    -0.03   0.06  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
    11   8    -0.02   0.05  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
    12   1    -0.23   0.25  -0.10     0.01  -0.01   0.01     0.00   0.00   0.00
    13   8    -0.01   0.02  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.02  -0.03  -0.01    -0.28  -0.53  -0.22    -0.40   0.21   0.27
    15   6     0.00   0.00   0.00     0.03   0.04   0.05     0.01  -0.04   0.03
    16   8     0.00   0.00   0.00     0.00  -0.02  -0.01     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.01  -0.03  -0.04     0.00   0.01   0.00
    18   1     0.00   0.00   0.00     0.10  -0.04   0.11     0.08   0.60  -0.34
    19   1    -0.01   0.01  -0.03    -0.19   0.17  -0.52     0.28  -0.14  -0.36
    20   6     0.00   0.02   0.01     0.02   0.18   0.11     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.05  -0.01   0.01    -0.01  -0.02   0.01
    22   7     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.01   0.00
    23   6     0.00  -0.01   0.00     0.01  -0.06  -0.05    -0.01  -0.02   0.01
    24   1    -0.01  -0.02   0.00    -0.20  -0.25  -0.05     0.01   0.01   0.00
    25   8     0.00  -0.01   0.00    -0.01  -0.07  -0.04     0.00   0.00   0.00
    26   1     0.00   0.02   0.01     0.03   0.20   0.12     0.07   0.00   0.01
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     58                     59                     60
                      A                      A                      A
 Frequencies --   1546.4075              1558.4284              1563.8848
 Red. masses --      1.0492                 1.2281                 1.4783
 Frc consts  --      1.4783                 1.7573                 2.1302
 IR Inten    --     15.2381                62.5063               101.8079
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.01  -0.01     0.02  -0.06   0.07     0.00   0.01  -0.01
     2   6     0.01  -0.03   0.00     0.00   0.03  -0.09     0.00   0.00   0.01
     3   6    -0.02  -0.05   0.00     0.00   0.00  -0.03     0.00   0.00   0.00
     4   1     0.07   0.67   0.13    -0.43   0.04  -0.11     0.04   0.00   0.01
     5   1    -0.19   0.02   0.38     0.21   0.27   0.48    -0.02  -0.02  -0.03
     6   1     0.36   0.08  -0.44     0.24  -0.40   0.34    -0.01   0.03  -0.03
     7   7     0.00   0.01   0.00     0.00   0.01   0.02     0.00   0.00   0.00
     8   1    -0.07   0.01  -0.01     0.00  -0.17   0.19    -0.01   0.02  -0.02
     9   1     0.00  -0.02   0.00     0.08  -0.09   0.01    -0.01   0.01   0.00
    10   1    -0.01   0.01   0.01    -0.05   0.06  -0.04     0.01  -0.01   0.00
    11   8     0.00   0.00   0.00    -0.01   0.02  -0.02     0.00   0.00   0.00
    12   1     0.00   0.00   0.00    -0.07   0.08  -0.03     0.01  -0.01   0.00
    13   8     0.00   0.00   0.00    -0.01   0.01   0.00     0.00   0.00   0.00
    14   1    -0.01  -0.01   0.00     0.02   0.04   0.02     0.14   0.48   0.25
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01  -0.02
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01  -0.01
    17   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.03  -0.06  -0.03
    18   1     0.00   0.00   0.00    -0.03   0.00  -0.02    -0.42  -0.02  -0.22
    19   1     0.00   0.00  -0.01     0.01  -0.01   0.05     0.10  -0.08   0.51
    20   6     0.00   0.00   0.00     0.00   0.01   0.00     0.02   0.13   0.08
    21   1     0.00   0.00   0.00     0.01   0.00   0.00     0.08   0.07  -0.01
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.02
    23   6     0.00   0.00   0.00     0.00   0.00  -0.01     0.01  -0.08  -0.08
    24   1     0.00   0.00   0.00    -0.01  -0.01   0.00    -0.12  -0.15  -0.03
    25   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.05  -0.03
    26   1     0.00   0.00   0.00     0.00   0.02   0.01    -0.01   0.26   0.14
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     61                     62                     63
                      A                      A                      A
 Frequencies --   1711.7379              1715.0360              1793.6702
 Red. masses --      1.0998                 1.0908                 9.3880
 Frc consts  --      1.8987                 1.8903                17.7955
 IR Inten    --    125.9688                76.2323               995.7819
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.02  -0.01  -0.01     0.11  -0.06  -0.08
     2   6     0.00   0.00   0.00     0.02   0.00  -0.01    -0.01   0.00   0.02
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.02  -0.01   0.00     0.01   0.00   0.01
     5   1     0.00   0.00   0.00     0.00  -0.01  -0.01     0.00   0.00   0.00
     6   1     0.00   0.00   0.00    -0.02   0.01   0.01     0.01   0.00  -0.01
     7   7     0.00  -0.01   0.01     0.00   0.06  -0.04     0.01   0.00   0.00
     8   1     0.00   0.00   0.00    -0.03   0.02   0.00    -0.02   0.01   0.00
     9   1     0.03   0.08   0.00    -0.26  -0.64   0.03    -0.03   0.02   0.00
    10   1    -0.01   0.03  -0.09     0.11  -0.22   0.67     0.02  -0.01   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01   0.01
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.06  -0.06   0.02
    13   8     0.00   0.00   0.00    -0.01   0.01   0.01    -0.07   0.04   0.04
    14   1    -0.02  -0.01   0.00     0.00   0.00   0.00     0.04  -0.01  -0.01
    15   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    16   8    -0.02  -0.01   0.01     0.00   0.00   0.00    -0.35  -0.11   0.17
    17   1     0.09   0.40   0.57     0.01   0.05   0.07    -0.04  -0.14  -0.18
    18   1    -0.01   0.01  -0.01     0.00   0.00   0.00     0.04   0.00   0.04
    19   1     0.00   0.00  -0.02     0.00   0.00   0.00    -0.01   0.00   0.00
    20   6     0.03   0.01  -0.01     0.00   0.00   0.00     0.61   0.18  -0.29
    21   1    -0.23   0.62  -0.18    -0.03   0.08  -0.02     0.01  -0.27   0.07
    22   7     0.00  -0.07  -0.02     0.00  -0.01   0.00     0.01   0.01   0.00
    23   6     0.02  -0.01  -0.01     0.00   0.00   0.00    -0.06   0.03   0.06
    24   1     0.01   0.01   0.00     0.00   0.00   0.00     0.27   0.29   0.03
    25   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.07  -0.05   0.01
    26   1    -0.03  -0.01   0.00     0.00   0.00   0.00    -0.02  -0.01   0.01
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1826.4663              3147.4378              3149.7860
 Red. masses --      9.9573                 1.0380                 1.0383
 Frc consts  --     19.5710                 6.0586                 6.0690
 IR Inten    --    618.1051                15.1160                12.3948
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.55  -0.31  -0.33     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.05   0.00   0.08     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.05   0.02   0.00     0.00   0.00   0.00
     4   1     0.04   0.00   0.02    -0.11  -0.08   0.53     0.00   0.00   0.00
     5   1    -0.01   0.00   0.00    -0.17   0.38  -0.13     0.00   0.00   0.00
     6   1     0.02   0.00  -0.01    -0.28  -0.52  -0.39     0.00   0.00   0.00
     7   7     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.01   0.00     0.03   0.06   0.04     0.00   0.00   0.00
     9   1    -0.01   0.23  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    10   1    -0.03   0.05  -0.15     0.00   0.00   0.00     0.00   0.00   0.00
    11   8    -0.06   0.04   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.28  -0.28   0.09     0.00   0.00   0.00     0.00   0.00   0.00
    13   8    -0.33   0.19   0.19     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.01   0.00   0.00     0.00   0.00  -0.01     0.15  -0.36   0.60
    15   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.05   0.02  -0.02
    16   8     0.08   0.02  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.02   0.03   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.19  -0.25  -0.42
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.19   0.41   0.02
    20   6    -0.13  -0.04   0.06     0.00   0.00   0.00     0.00   0.00   0.00
    21   1    -0.01   0.06  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.01  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.01
    24   1    -0.06  -0.06   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.02   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.06  -0.09
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     67                     68                     69
                      A                      A                      A
 Frequencies --   3170.0895              3174.8251              3226.0516
 Red. masses --      1.0841                 1.0843                 1.1040
 Frc consts  --      6.4188                 6.4393                 6.7696
 IR Inten    --      7.0063                 6.4016                17.8213
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.03  -0.06  -0.04     0.00  -0.01  -0.01
     3   6     0.00   0.00   0.00     0.00   0.01   0.01     0.00  -0.04  -0.08
     4   1     0.00   0.00   0.00     0.03   0.02  -0.12    -0.16  -0.12   0.69
     5   1     0.00   0.00   0.00     0.03  -0.08   0.03    -0.07   0.14  -0.06
     6   1     0.00   0.00   0.00    -0.01  -0.03  -0.02     0.26   0.49   0.35
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1    -0.01  -0.01  -0.01     0.35   0.75   0.53     0.05   0.10   0.07
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00    -0.01  -0.01   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   6     0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    18   1    -0.05   0.06   0.10     0.00   0.00   0.00     0.00   0.00   0.00
    19   1    -0.04  -0.09  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.02  -0.04   0.07     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1    -0.18   0.51  -0.82     0.00   0.01  -0.01     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     70                     71                     72
                      A                      A                      A
 Frequencies --   3230.8307              3249.5379              3251.0667
 Red. masses --      1.1036                 1.1031                 1.1039
 Frc consts  --      6.7869                 6.8628                 6.8744
 IR Inten    --     15.3555                10.4193                 8.8531
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.02  -0.08   0.04     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.09   0.05  -0.39     0.00   0.00   0.00
     5   1     0.00   0.00   0.00    -0.36   0.76  -0.25     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.09   0.15   0.13     0.00   0.00   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.02   0.03   0.02     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.15  -0.34   0.55     0.00   0.00   0.00    -0.04   0.07  -0.15
    15   6     0.02   0.02  -0.09     0.00   0.00   0.00    -0.01  -0.09  -0.02
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1    -0.25   0.34   0.53     0.00   0.00   0.00    -0.19   0.23   0.39
    19   1    -0.11  -0.24  -0.03     0.00   0.00   0.00     0.36   0.77   0.04
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.02  -0.06   0.10     0.00   0.00   0.00    -0.01   0.01  -0.02
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     73                     74                     75
                      A                      A                      A
 Frequencies --   3608.8306              3611.9986              3681.2199
 Red. masses --      1.0537                 1.0548                 1.0927
 Frc consts  --      8.0852                 8.1079                 8.7242
 IR Inten    --     44.5147                50.0865                75.5098
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   7    -0.03  -0.04   0.03     0.00   0.00   0.00    -0.03  -0.04  -0.07
     8   1     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.01   0.01
     9   1    -0.07  -0.04  -0.60    -0.01   0.00  -0.05     0.07   0.04   0.79
    10   1     0.44   0.63   0.17     0.04   0.05   0.01     0.35   0.48   0.11
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.04  -0.05   0.03    -0.43   0.59  -0.39     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00  -0.01  -0.04     0.05   0.13   0.53     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.03  -0.05  -0.01     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     76                     77                     78
                      A                      A                      A
 Frequencies --   3686.1534              3884.1908              3893.1351
 Red. masses --      1.0918                 1.0654                 1.0655
 Frc consts  --      8.7405                 9.4706                 9.5145
 IR Inten    --     89.1733               259.9590               226.3766
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.01  -0.06
    12   1     0.00   0.00   0.00    -0.01   0.00   0.02    -0.35  -0.17   0.92
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.29  -0.39   0.24     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.05   0.22   0.80     0.00   0.00   0.00     0.00   0.00   0.00
    22   7    -0.03   0.01  -0.08     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00    -0.50   0.49   0.71     0.01  -0.01  -0.01
    25   8     0.00   0.00   0.00     0.03  -0.03  -0.04     0.00   0.00   0.00
    26   1     0.00  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  1 and mass   1.00783
 Atom     7 has atomic number  7 and mass  14.00307
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  8 and mass  15.99491
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  8 and mass  15.99491
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  6 and mass  12.00000
 Atom    16 has atomic number  8 and mass  15.99491
 Atom    17 has atomic number  1 and mass   1.00783
 Atom    18 has atomic number  1 and mass   1.00783
 Atom    19 has atomic number  1 and mass   1.00783
 Atom    20 has atomic number  6 and mass  12.00000
 Atom    21 has atomic number  1 and mass   1.00783
 Atom    22 has atomic number  7 and mass  14.00307
 Atom    23 has atomic number  6 and mass  12.00000
 Atom    24 has atomic number  1 and mass   1.00783
 Atom    25 has atomic number  8 and mass  15.99491
 Atom    26 has atomic number  1 and mass   1.00783
 Atom    27 has atomic number 29 and mass  62.92960
 Atom    28 has atomic number 17 and mass  34.96885
 Molecular mass:   275.99381 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  2818.686814594.537226175.05196
           X            0.99967  -0.01396  -0.02174
           Y            0.01406   0.99989   0.00455
           Z            0.02167  -0.00486   0.99975
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.03073     0.01885     0.01403
 Rotational constants (GHZ):           0.64028     0.39280     0.29226
 Zero-point vibrational energy     611431.3 (Joules/Mol)
                                  146.13558 (Kcal/Mol)
 Warning -- explicit consideration of  26 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     42.66    63.16    70.02    77.56   128.40
          (Kelvin)            136.39   157.71   204.44   216.19   241.33
                              303.62   310.56   353.45   358.65   418.13
                              424.06   429.92   437.65   534.52   546.58
                              737.66   746.99   775.55   792.84   871.15
                              883.86   929.27   935.49   984.32  1015.94
                             1112.36  1120.06  1222.57  1225.98  1409.14
                             1412.83  1542.92  1543.69  1600.57  1605.20
                             1700.66  1702.80  1768.52  1783.28  1809.55
                             1815.27  1881.76  1882.77  1976.37  1991.36
                             2067.05  2073.56  2120.88  2123.26  2172.73
                             2195.33  2220.60  2224.93  2242.23  2250.08
                             2462.81  2467.55  2580.69  2627.87  4528.46
                             4531.83  4561.05  4567.86  4641.56  4648.44
                             4675.35  4677.55  5192.30  5196.85  5296.45
                             5303.55  5588.48  5601.35
 
 Zero-point correction=                           0.232882 (Hartree/Particle)
 Thermal correction to Energy=                    0.249945
 Thermal correction to Enthalpy=                  0.250890
 Thermal correction to Gibbs Free Energy=         0.185599
 Sum of electronic and zero-point Energies=          -2747.368189
 Sum of electronic and thermal Energies=             -2747.351125
 Sum of electronic and thermal Enthalpies=           -2747.350181
 Sum of electronic and thermal Free Energies=        -2747.415471
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  156.843             59.632            137.415
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             42.744
 Rotational               0.889              2.981             32.747
 Vibrational            155.066             53.670             60.546
 Vibration     1          0.593              1.984              5.853
 Vibration     2          0.595              1.980              5.075
 Vibration     3          0.595              1.978              4.871
 Vibration     4          0.596              1.976              4.669
 Vibration     5          0.602              1.957              3.677
 Vibration     6          0.603              1.953              3.559
 Vibration     7          0.606              1.942              3.276
 Vibration     8          0.616              1.911              2.775
 Vibration     9          0.618              1.902              2.669
 Vibration    10          0.624              1.882              2.461
 Vibration    11          0.643              1.824              2.035
 Vibration    12          0.645              1.817              1.994
 Vibration    13          0.660              1.770              1.762
 Vibration    14          0.662              1.764              1.736
 Vibration    15          0.687              1.691              1.470
 Vibration    16          0.689              1.684              1.447
 Vibration    17          0.692              1.676              1.424
 Vibration    18          0.695              1.666              1.394
 Vibration    19          0.743              1.531              1.074
 Vibration    20          0.750              1.513              1.040
 Vibration    21          0.868              1.222              0.627
 Vibration    22          0.874              1.208              0.612
 Vibration    23          0.894              1.164              0.567
 Vibration    24          0.906              1.137              0.542
 Vibration    25          0.964              1.020              0.440
 Vibration    26          0.974              1.002              0.426
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.427048D-85        -85.369523       -196.570592
 Total V=0       0.560366D+22         21.748471         50.077706
 Vib (Bot)       0.370111-100       -100.431668       -231.252463
 Vib (Bot)    1  0.698258D+01          0.844016          1.943419
 Vib (Bot)    2  0.471144D+01          0.673154          1.549994
 Vib (Bot)    3  0.424840D+01          0.628225          1.446542
 Vib (Bot)    4  0.383340D+01          0.583584          1.343752
 Vib (Bot)    5  0.230412D+01          0.362505          0.834698
 Vib (Bot)    6  0.216705D+01          0.335869          0.773366
 Vib (Bot)    7  0.186865D+01          0.271529          0.625218
 Vib (Bot)    8  0.143019D+01          0.155393          0.357806
 Vib (Bot)    9  0.134933D+01          0.130117          0.299605
 Vib (Bot)   10  0.120234D+01          0.080026          0.184267
 Vib (Bot)   11  0.940787D+00         -0.026509         -0.061039
 Vib (Bot)   12  0.917975D+00         -0.037169         -0.085585
 Vib (Bot)   13  0.796093D+00         -0.099036         -0.228039
 Vib (Bot)   14  0.783232D+00         -0.106110         -0.244327
 Vib (Bot)   15  0.657812D+00         -0.181898         -0.418836
 Vib (Bot)   16  0.647133D+00         -0.189007         -0.435204
 Vib (Bot)   17  0.636871D+00         -0.195949         -0.451189
 Vib (Bot)   18  0.623732D+00         -0.205002         -0.472034
 Vib (Bot)   19  0.489546D+00         -0.310207         -0.714277
 Vib (Bot)   20  0.475971D+00         -0.322419         -0.742398
 Vib (Bot)   21  0.316935D+00         -0.499029         -1.149057
 Vib (Bot)   22  0.311131D+00         -0.507056         -1.167540
 Vib (Bot)   23  0.294194D+00         -0.531367         -1.223517
 Vib (Bot)   24  0.284497D+00         -0.545922         -1.257032
 Vib (Bot)   25  0.245223D+00         -0.610439         -1.405588
 Vib (Bot)   26  0.239481D+00         -0.620730         -1.429283
 Vib (V=0)       0.485653D+07          6.686326         15.395835
 Vib (V=0)    1  0.750046D+01          0.875088          2.014965
 Vib (V=0)    2  0.523790D+01          0.719157          1.655920
 Vib (V=0)    3  0.477772D+01          0.679221          1.563964
 Vib (V=0)    4  0.436587D+01          0.640071          1.473817
 Vib (V=0)    5  0.285774D+01          0.456023          1.050033
 Vib (V=0)    6  0.272398D+01          0.435204          1.002095
 Vib (V=0)    7  0.243439D+01          0.386390          0.889696
 Vib (V=0)    8  0.201507D+01          0.304290          0.700654
 Vib (V=0)    9  0.193899D+01          0.287575          0.662165
 Vib (V=0)   10  0.180216D+01          0.255793          0.588985
 Vib (V=0)   11  0.156540D+01          0.194626          0.448142
 Vib (V=0)   12  0.154531D+01          0.189016          0.435226
 Vib (V=0)   13  0.144009D+01          0.158389          0.364704
 Vib (V=0)   14  0.142922D+01          0.155099          0.357130
 Vib (V=0)   15  0.132627D+01          0.122631          0.282368
 Vib (V=0)   16  0.131779D+01          0.119846          0.275956
 Vib (V=0)   17  0.130969D+01          0.117170          0.269793
 Vib (V=0)   18  0.129940D+01          0.113743          0.261903
 Vib (V=0)   19  0.119975D+01          0.079092          0.182116
 Vib (V=0)   20  0.119033D+01          0.075666          0.174226
 Vib (V=0)   21  0.109199D+01          0.038217          0.087999
 Vib (V=0)   22  0.108890D+01          0.036988          0.085168
 Vib (V=0)   23  0.108013D+01          0.033476          0.077081
 Vib (V=0)   24  0.107527D+01          0.031519          0.072574
 Vib (V=0)   25  0.105690D+01          0.024033          0.055337
 Vib (V=0)   26  0.105439D+01          0.023002          0.052965
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.180221D+09          8.255804         19.009692
 Rotational      0.320119D+07          6.505311         14.979032
 
                                                Ala_SS_Trans_Neu_CuCl_2 from RR c
 onfig
                                                             IR Spectrum
 
     33    33 33       33333333                                      1111111111111111111111111111                                    
     88    66 66       22221111                                      8777555555444433332222111100998877766666555533322222221111      
     98    88 10       55327754                                      2911654421774387006532881177875577085410531187099944116541985443
     34    61 29       10165007                                      6452486360641744982899426232292083640645199302495196618020594940
 
     XX    XX XX       XXXXXXXX                                      XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
     XX    XX                                                        XXXXX             XXXXXX X      X XX  XX                        
     XX                                                              XX X              XX  XX          X                             
     XX                                                              XX                    XX          X                             
     XX                                                              XX                     X                                        
                                                                     XX                                                              
                                                                     XX                                                              
                                                                     XX                                                              
                                                                     XX                                                              
                                                                     XX                                                              
                                                                     XX                                                              
                                                                     XX                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000122    0.000005093   -0.000000925
      2        6           0.000000242    0.000002592   -0.000000505
      3        6           0.000000262    0.000006088   -0.000000631
      4        1           0.000000226    0.000007052   -0.000000699
      5        1           0.000001454    0.000005776   -0.000002424
      6        1          -0.000000321    0.000005540    0.000000717
      7        7          -0.000002137    0.000003586    0.000002958
      8        1           0.000000717    0.000003467   -0.000002730
      9        1           0.000000747    0.000005017   -0.000000013
     10        1          -0.000001703    0.000003684    0.000001761
     11        8           0.000002554   -0.000000262   -0.000002496
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     28       17          -0.000002460    0.000001033    0.000005363
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000008390 RMS     0.000003455
 Red2BG is reusing G-inverse.
 Leave Link  716 at Tue Jul 27 02:16:07 2021, MaxMem=  4294967296 cpu:         5.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l9999.exe)
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 COLLEGE PROFESSOR: SOMEONE WHO TALKS IN OTHER PEOPLE'S SLEEP.
 Job cpu time:       7 days  4 hours  5 minutes 25.7 seconds.
 File lengths (MBytes):  RWF=   1274 Int=      0 D2E=      0 Chk=     29 Scr=      2
 Normal termination of Gaussian 09 at Tue Jul 27 02:16:08 2021.
